4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid

C37H40N6O7S — CID 154428124

IUPAC4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H](CCCCNC(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C37H40N6O7S/c44-31(11-4-3-10-30-33-28(21-51-30)40-37(50)41-33)39-27(36(48)49)8-5-6-20-38-34(45)23-16-18-25(19-17-23)43-29-9-2-1-7-26(29)32(42-43)22-12-14-24(15-13-22)35(46)47/h1-2,7,9,12-19,27-28,30,33H,3-6,8,10-11,20-21H2,(H,38,45)(H,39,44)(H,46,47)(H,48,49)(H2,40,41,50)/t27-,28-,30-,33-/m0/s1
InChIKeyXGVXCPFBSCFIES-IEHJMNCASA-N
MW712.83 g/mol
LogP4.59
Rot. Bonds16

About 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid

4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid (PubChem CID 154428124) has the molecular formula C37H40N6O7S and a molecular weight of 712.83 g/mol. Its IUPAC name is 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid
PubChem CID154428124
Molecular FormulaC37H40N6O7S
Molecular Weight712.83 g/mol
Exact Mass712.27
IUPAC Name4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H](CCCCNC(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C37H40N6O7S/c44-31(11-4-3-10-30-33-28(21-51-30)40-37(50)41-33)39-27(36(48)49)8-5-6-20-38-34(45)23-16-18-25(19-17-23)43-29-9-2-1-7-26(29)32(42-43)22-12-14-24(15-13-22)35(46)47/h1-2,7,9,12-19,27-28,30,33H,3-6,8,10-11,20-21H2,(H,38,45)(H,39,44)(H,46,47)(H,48,49)(H2,40,41,50)/t27-,28-,30-,33-/m0/s1
InChIKeyXGVXCPFBSCFIES-IEHJMNCASA-N
XLogP4.59
TPSA191.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
CID 57022095
4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
CID 59951190
prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate
CID 59951192
(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid
CID 59951193
(2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
CID 59951201
Prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
CID 59951203
6-[5-(2-Oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
CID 59960130
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
CID 87947948
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid;N,N-diethylethanamine
CID 87947949
N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-4-[1-(4-carbamoylphenyl)indazol-3-yl]benzamide
CID 88205356
4-[3-[3-Oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
CID 91100399
prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
CID 91114923

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid (CID 154428124) is 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H](CCCCNC(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid?
The InChIKey is XGVXCPFBSCFIES-IEHJMNCASA-N. The full InChI is InChI=1S/C37H40N6O7S/c44-31(11-4-3-10-30-33-28(21-51-30)40-37(50)41-33)39-27(36(48)49)8-5-6-20-38-34(45)23-16-18-25(19-17-23)43-29-9-2-1-7-26(29)32(42-43)22-12-14-24(15-13-22)35(46)47/h1-2,7,9,12-19,27-28,30,33H,3-6,8,10-11,20-21H2,(H,38,45)(H,39,44)(H,46,47)(H,48,49)(H2,40,41,50)/t27-,28-,30-,33-/m0/s1.
What are the key properties of 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid?
4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid has a molecular weight of 712.83 g/mol, XLogP of 4.59, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carboxypentyl]carbamoyl]phenyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 154428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).