
 CHEMBL427791

199200  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427791

>  <PubChem CID>
10441529

>  <Formula>
C62H99N23O15

>  <Molecular Weight>
1406.620000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-7.3

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)C#N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C#N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C62H99N23O15/c1-34(77-48(89)32-76-60(100)50(36(3)87)85-58(98)45(28-38-19-21-39(29-65)22-20-38)79-49(90)31-74-47(88)30-75-54(94)40(66)27-37-13-5-4-6-14-37)52(92)81-44(18-12-26-73-62(70)71)56(96)83-42(16-8-10-24-64)57(97)84-46(33-86)59(99)78-35(2)53(93)82-43(17-11-25-72-61(68)69)55(95)80-41(51(67)91)15-7-9-23-63/h4-6,13-14,19-22,34-36,40-46,50,86-87H,7-12,15-18,23-28,30-33,63-64,66H2,1-3H3,(H2,67,91)(H,74,88)(H,75,94)(H,76,100)(H,77,89)(H,78,99)(H,79,90)(H,80,95)(H,81,92)(H,82,93)(H,83,96)(H,84,97)(H,85,98)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1

>  <InChI Key>
VCRGHFNMKLNZMO-CXKFIQIKSA-N

