
 CHEMBL408929

194194  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408929

>  <PubChem CID>
44353003

>  <Formula>
C59H98N18O18S

>  <Molecular Weight>
1379.601000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-9.6

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N

>  <InChI Std. ID>
InChI=1S/C59H98N18O18S/c1-7-31(4)47(77-55(91)40(26-44(63)80)72-48(84)32(5)61)57(93)76-42(29-78)56(92)74-39(25-33-14-9-8-10-15-33)53(89)69-34(16-11-12-21-60)50(86)75-41(27-46(82)83)54(90)71-36(20-23-96-6)52(88)70-35(18-19-43(62)79)51(87)73-38(24-30(2)3)49(85)67-28-45(81)68-37(58(94)95)17-13-22-66-59(64)65/h8-10,14-15,30-32,34-42,47,78H,7,11-13,16-29,60-61H2,1-6H3,(H2,62,79)(H2,63,80)(H,67,85)(H,68,81)(H,69,89)(H,70,88)(H,71,90)(H,72,84)(H,73,87)(H,74,92)(H,75,86)(H,76,93)(H,77,91)(H,82,83)(H,94,95)(H4,64,65,66)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1

>  <InChI Key>
AOVXWGGECSBEAF-DMTKBSSASA-N

