(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

C32H40N4O2S — CID 10392646

IUPAC(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@H]3CCN(CCCc4ccccc4)C3)C2)ccc1-c1ccsc1
InChIInChI=1S/C32H40N4O2S/c1-24-20-26(11-12-30(24)27-15-19-39-23-27)31(37)33(2)29-14-18-36(22-29)32(38)34(3)28-13-17-35(21-28)16-7-10-25-8-5-4-6-9-25/h4-6,8-9,11-12,15,19-20,23,28-29H,7,10,13-14,16-18,21-22H2,1-3H3/t28-,29-/m0/s1
InChIKeyGTOHCFKGEQMGJI-VMPREFPWSA-N
MW544.77 g/mol
LogP5.63
Rot. Bonds8

About (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 10392646) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID10392646
Molecular FormulaC32H40N4O2S
Molecular Weight544.77 g/mol
Exact Mass544.29
IUPAC Name(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1cc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@H]3CCN(CCCc4ccccc4)C3)C2)ccc1-c1ccsc1
InChIInChI=1S/C32H40N4O2S/c1-24-20-26(11-12-30(24)27-15-19-39-23-27)31(37)33(2)29-14-18-36(22-29)32(38)34(3)28-13-17-35(21-28)16-7-10-25-8-5-4-6-9-25/h4-6,8-9,11-12,15,19-20,23,28-29H,7,10,13-14,16-18,21-22H2,1-3H3/t28-,29-/m0/s1
InChIKeyGTOHCFKGEQMGJI-VMPREFPWSA-N
XLogP5.63
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-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 (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (CID 10392646) is (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is Cc1cc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@H]3CCN(CCCc4ccccc4)C3)C2)ccc1-c1ccsc1.
What is the InChIKey of (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is GTOHCFKGEQMGJI-VMPREFPWSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-24-20-26(11-12-30(24)27-15-19-39-23-27)31(37)33(2)29-14-18-36(22-29)32(38)34(3)28-13-17-35(21-28)16-7-10-25-8-5-4-6-9-25/h4-6,8-9,11-12,15,19-20,23,28-29H,7,10,13-14,16-18,21-22H2,1-3H3/t28-,29-/m0/s1.
What are the key properties of (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
(3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 544.77 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[methyl-(3-methyl-4-thiophen-3-ylbenzoyl)amino]-N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10392646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).