Structural Complex
Chemical ID: PRD_001023
IUPAC Name: (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C38 H49 N9 O7
Molecular weight: 743.852
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2R,5R,8S,13R,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
OpenEye OEToolkits 1.7.6 (2R,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentakis(oxidanylidene)-2-(3-phenylprop-2-enyl)-8-[3-(pyrazin-2-ylcarbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C/C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
InChI InChI 1.03 InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7?,17-16-/t27-,28+,29-,30?/m1/s1
InChIKey InChI 1.03 WWKVFSPICQNZHM-UCFLXCRISA-N
SMILES_CANONICAL CACTVS 3.370 NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1
SMILES CACTVS 3.370 NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4ccccc4)NC(=O)C=CC(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)C=CC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C=CCC2C(=O)NC(C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4
Chemical Database Mapping
Database Reference ID
PubChem 46939832
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