
 CID 16142386

421426  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 16142386

>  <PubChem CID>
16142386

>  <Formula>
C135H209N41O36

>  <Molecular Weight>
2982.408000

>  <IUPAC Name>
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
42

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6

>  <InChI Std. ID>
InChI=1S/C135H209N41O36/c1-15-68(9)105(129(210)172-98(60-102(137)184)124(205)166-93(54-67(7)8)126(207)175-106(69(10)16-2)130(211)176-107(73(14)178)131(212)162-87(26-21-51-152-135(145)146)113(194)161-88(43-45-101(136)183)117(198)159-85(24-19-49-150-133(141)142)114(195)163-90(108(138)189)55-74-27-35-79(179)36-28-74)174-127(208)96(58-77-33-41-82(182)42-34-77)169-123(204)97(59-78-62-147-64-153-78)170-116(197)86(25-20-50-151-134(143)144)160-120(201)92(53-66(5)6)164-111(192)72(13)156-128(209)100(63-177)173-122(203)95(57-76-31-39-81(181)40-32-76)168-121(202)94(56-75-29-37-80(180)38-30-75)167-115(196)84(23-18-48-149-132(139)140)157-109(190)71(12)155-119(200)91(52-65(3)4)165-125(206)99(61-104(187)188)171-118(199)89(44-46-103(185)186)158-110(191)70(11)154-112(193)83-22-17-47-148-83/h27-42,62,64-73,83-100,105-107,148,177-182H,15-26,43-61,63H2,1-14H3,(H2,136,183)(H2,137,184)(H2,138,189)(H,147,153)(H,154,193)(H,155,200)(H,156,209)(H,157,190)(H,158,191)(H,159,198)(H,160,201)(H,161,194)(H,162,212)(H,163,195)(H,164,192)(H,165,206)(H,166,205)(H,167,196)(H,168,202)(H,169,204)(H,170,197)(H,171,199)(H,172,210)(H,173,203)(H,174,208)(H,175,207)(H,176,211)(H,185,186)(H,187,188)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)/t68-,69-,70-,71-,72-,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-/m0/s1

>  <InChI Key>
HEALDAASUSTTPJ-QGTLAHJGSA-N

