
 CHEMBL412606

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

>  <Chemical Name>
CHEMBL412606

>  <PubChem CID>
10701675

>  <Formula>
C61H100N22O16

>  <Molecular Weight>
1397.609000

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

>  <XlogP>
-7.3

>  <Hydrogen Bond Donors>
23

>  <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=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=C(C=C2)O)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=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=C(C=C2)O)O

>  <InChI Std. ID>
InChI=1S/C61H100N22O16/c1-34(75-48(89)32-74-59(99)50(36(3)85)83-57(97)44(27-37-13-5-4-6-14-37)77-49(90)31-73-47(88)30-72-46(87)29-69-28-38-19-21-39(86)22-20-38)52(92)79-43(18-12-26-71-61(67)68)55(95)81-41(16-8-10-24-63)56(96)82-45(33-84)58(98)76-35(2)53(93)80-42(17-11-25-70-60(65)66)54(94)78-40(51(64)91)15-7-9-23-62/h4-6,13-14,19-22,34-36,40-45,50,69,84-86H,7-12,15-18,23-33,62-63H2,1-3H3,(H2,64,91)(H,72,87)(H,73,88)(H,74,99)(H,75,89)(H,76,98)(H,77,90)(H,78,94)(H,79,92)(H,80,93)(H,81,95)(H,82,96)(H,83,97)(H4,65,66,70)(H4,67,68,71)/t34-,35-,36+,40-,41-,42-,43-,44-,45-,50-/m0/s1

>  <InChI Key>
NIBCKHVOTZAIJD-DNZAOUQTSA-N

