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

C31H37N7O3S — CID 131990208

IUPACN-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc(C(=O)NCCCNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)N1
InChIInChI=1S/C31H37N7O3S/c1-20-34-26-19-42-27(29(26)35-20)10-5-6-11-28(39)36-23-14-12-22(13-15-23)30(40)32-16-7-17-33-31(41)25-18-24(37-38-25)21-8-3-2-4-9-21/h2-4,8-9,12-15,18,26-27,29,34-35H,1,5-7,10-11,16-17,19H2,(H,32,40)(H,33,41)(H,36,39)(H,37,38)/t26-,27-,29-/m0/s1
InChIKeyFFFKRQAGEGAQMR-YCVJPRETSA-N
MW587.75 g/mol
LogP3.64
Rot. Bonds13

About N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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-methylidene-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 131990208) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID131990208
Molecular FormulaC31H37N7O3S
Molecular Weight587.75 g/mol
Exact Mass587.27
IUPAC NameN-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc(C(=O)NCCCNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)N1
InChIInChI=1S/C31H37N7O3S/c1-20-34-26-19-42-27(29(26)35-20)10-5-6-11-28(39)36-23-14-12-22(13-15-23)30(40)32-16-7-17-33-31(41)25-18-24(37-38-25)21-8-3-2-4-9-21/h2-4,8-9,12-15,18,26-27,29,34-35H,1,5-7,10-11,16-17,19H2,(H,32,40)(H,33,41)(H,36,39)(H,37,38)/t26-,27-,29-/m0/s1
InChIKeyFFFKRQAGEGAQMR-YCVJPRETSA-N
XLogP3.64
TPSA140.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 131990208) is N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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-methylidene-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-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoyl]amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide is C=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Nc2ccc(C(=O)NCCCNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)N1.
What is the InChIKey of N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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 FFFKRQAGEGAQMR-YCVJPRETSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-20-34-26-19-42-27(29(26)35-20)10-5-6-11-28(39)36-23-14-12-22(13-15-23)30(40)32-16-7-17-33-31(41)25-18-24(37-38-25)21-8-3-2-4-9-21/h2-4,8-9,12-15,18,26-27,29,34-35H,1,5-7,10-11,16-17,19H2,(H,32,40)(H,33,41)(H,36,39)(H,37,38)/t26-,27-,29-/m0/s1.
What are the key properties of N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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-methylidene-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 587.75 g/mol, XLogP of 3.64, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-[(3aS,4S,6aR)-2-methylidene-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 131990208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).