
 BDBM50004968

507509  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50004968

>  <PubChem CID>
91928693

>  <Formula>
C157H261N45O43S

>  <Molecular Weight>
3499.147000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-10.7

>  <Hydrogen Bond Donors>
53

>  <Hydrogen Bond Acceptors>
50

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CCCCCCCN

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCCCCCCN

>  <InChI Std. ID>
InChI=1S/C157H261N45O43S/c1-20-84(13)124(200-130(221)88(17)176-140(231)111(73-121(214)215)187-129(220)87(16)175-139(230)107(70-91-45-49-93(207)50-46-91)179-119(212)44-28-23-22-24-31-58-158)153(244)194-109(69-90-37-26-25-27-38-90)146(237)202-126(89(18)206)154(245)195-110(72-118(163)211)145(236)198-115(78-205)150(241)191-108(71-92-47-51-94(208)52-48-92)144(235)184-99(43-36-63-173-157(169)170)133(224)183-97(40-30-33-60-160)138(229)199-123(83(11)12)151(242)193-103(65-79(3)4)131(222)174-75-120(213)178-100(53-55-116(161)209)135(226)189-106(68-82(9)10)143(234)197-113(76-203)148(239)177-86(15)128(219)181-98(42-35-62-172-156(167)168)132(223)182-96(39-29-32-59-159)134(225)188-105(67-81(7)8)142(233)190-104(66-80(5)6)141(232)185-101(54-56-117(162)210)136(227)192-112(74-122(216)217)147(238)201-125(85(14)21-2)152(243)186-102(57-64-246-19)137(228)196-114(77-204)149(240)180-95(127(164)218)41-34-61-171-155(165)166/h25-27,37-38,45-52,79-89,95-115,123-126,203-208H,20-24,28-36,39-44,53-78,158-160H2,1-19H3,(H2,161,209)(H2,162,210)(H2,163,211)(H2,164,218)(H,174,222)(H,175,230)(H,176,231)(H,177,239)(H,178,213)(H,179,212)(H,180,240)(H,181,219)(H,182,223)(H,183,224)(H,184,235)(H,185,232)(H,186,243)(H,187,220)(H,188,225)(H,189,226)(H,190,233)(H,191,241)(H,192,227)(H,193,242)(H,194,244)(H,195,245)(H,196,228)(H,197,234)(H,198,236)(H,199,229)(H,200,221)(H,201,238)(H,202,237)(H,214,215)(H,216,217)(H4,165,166,171)(H4,167,168,172)(H4,169,170,173)/t84-,85-,86-,87-,88-,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-/m0/s1

>  <InChI Key>
CDBCCHQYMWTGGV-YIYYNVFTSA-N

