
 CHEMBL403807

139140  0  0  0  0  0  0  0  0999 V2000
    3.2124    4.4206   -7.1574 C   0  0  0  0  0
    4.3429    3.8657   -6.2988 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL403807

>  <PubChem CID>
44456220

>  <Formula>
C45H72N14O8

>  <Molecular Weight>
937.161000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(propanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)CC

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

>  <InChI Std. ID>
InChI=1S/C45H72N14O8/c1-4-27(3)37(43(67)55-31(38(47)62)15-9-10-22-46)59-40(64)33(17-12-24-53-45(50)51)56-41(65)35(26-29-18-20-30(60)21-19-29)58-42(66)34(25-28-13-7-6-8-14-28)57-39(63)32(54-36(61)5-2)16-11-23-52-44(48)49/h6-8,13-14,18-21,27,31-35,37,60H,4-5,9-12,15-17,22-26,46H2,1-3H3,(H2,47,62)(H,54,61)(H,55,67)(H,56,65)(H,57,63)(H,58,66)(H,59,64)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32-,33-,34-,35-,37-/m0/s1

>  <InChI Key>
DWZCXYUZSXSRCU-OQYWAUBWSA-N

