
 CHEMBL2369392

102106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369392

>  <PubChem CID>
73354460

>  <Formula>
C37H50N8O7

>  <Molecular Weight>
718.856000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C37H50N8O7/c38-26(17-22-9-2-1-3-10-22)32(47)43-28(21-46)34(49)44-20-25-13-5-4-11-23(25)18-31(44)35(50)45-29-15-7-6-12-24(29)19-30(45)33(48)42-27(36(51)52)14-8-16-41-37(39)40/h1-5,9-11,13,24,26-31,46H,6-8,12,14-21,38H2,(H,42,48)(H,43,47)(H,51,52)(H4,39,40,41)/t24?,26-,27-,28-,29?,30-,31-/m0/s1

>  <InChI Key>
CCVDOQFVESBYNR-FDFFVGMESA-N

