N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

C30H35N7O4S — CID 131991795

IUPACN-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C30H35N7O4S/c38-26(10-5-4-9-25-27-24(18-42-25)34-30(41)35-27)33-21-13-11-20(12-14-21)28(39)31-15-6-16-32-29(40)23-17-22(36-37-23)19-7-2-1-3-8-19/h1-3,7-8,11-14,17,24-25,27H,4-6,9-10,15-16,18H2,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H2,34,35,41)/t24-,25-,27-/m0/s1
InChIKeyWATCGTJRYSVQOG-KLJDGLGGSA-N
MW589.72 g/mol
LogP3.29
Rot. Bonds13

About N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 131991795) has the molecular formula C30H35N7O4S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID131991795
Molecular FormulaC30H35N7O4S
Molecular Weight589.72 g/mol
Exact Mass589.25
IUPAC NameN-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C30H35N7O4S/c38-26(10-5-4-9-25-27-24(18-42-25)34-30(41)35-27)33-21-13-11-20(12-14-21)28(39)31-15-6-16-32-29(40)23-17-22(36-37-23)19-7-2-1-3-8-19/h1-3,7-8,11-14,17,24-25,27H,4-6,9-10,15-16,18H2,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H2,34,35,41)/t24-,25-,27-/m0/s1
InChIKeyWATCGTJRYSVQOG-KLJDGLGGSA-N
XLogP3.29
TPSA157.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 131991795) is N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is WATCGTJRYSVQOG-KLJDGLGGSA-N. The full InChI is InChI=1S/C30H35N7O4S/c38-26(10-5-4-9-25-27-24(18-42-25)34-30(41)35-27)33-21-13-11-20(12-14-21)28(39)31-15-6-16-32-29(40)23-17-22(36-37-23)19-7-2-1-3-8-19/h1-3,7-8,11-14,17,24-25,27H,4-6,9-10,15-16,18H2,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H2,34,35,41)/t24-,25-,27-/m0/s1.
What are the key properties of N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 3.29, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131991795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).