PRD_001023

(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

Created: 2012-09-11
Last modified:  2023-11-03

PRD_001023 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3U51.

Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count4
Bond Count106
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

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
Systematic Name (OpenEye OEToolkits)(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
FormulaC38 H49 N9 O7
Molecular Weight743.852
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C/C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
SMILESCACTVS3.370NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4ccccc4)NC(=O)C=CC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C=CCC2C(=O)NC(C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4
Canonical SMILESCACTVS3.370 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
Canonical SMILESOpenEye OEToolkits1.7.6 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
InChIInChI1.03 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
InChIKeyInChI1.03 WWKVFSPICQNZHM-UCFLXCRISA-N

Related Resource References

Resource NameReference
PubChem 46939832