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Summary

Name:(1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
Synonyms:MOL-126
Formula:C30 H42 N8 O4
Formal charge:0
Molecular weight:578.706 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
OpenEye OEToolkits1.7.0(3S,6S,9S)-6-azanyl-N-[(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-(phenethylamino)hexan-3-yl]-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N
InChIInChI1.03InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1
InChIKeyInChI1.03BCHJOEWNJFXZEK-DNHJLFCISA-N
SMILES_CANONICALCACTVS3.385NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4
SMILESCACTVS3.385NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.5[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N
SMILESOpenEye OEToolkits1.7.5c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N)NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)O
169117
PDB entries from 2020-09-23