(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide

C28H28N4O2S — CID 57457633

IUPAC(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)NCc2cccc(-c3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C28H28N4O2S/c1-31-24-14-6-5-13-23(24)30-28(31)35-19-26(33)32-16-8-15-25(32)27(34)29-18-20-9-7-12-22(17-20)21-10-3-2-4-11-21/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3,(H,29,34)/t25-/m0/s1
InChIKeyOJEWXVRCFNQBSJ-VWLOTQADSA-N
MW484.63 g/mol
LogP4.64
Rot. Bonds7

About (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 57457633) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID57457633
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)NCc2cccc(-c3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C28H28N4O2S/c1-31-24-14-6-5-13-23(24)30-28(31)35-19-26(33)32-16-8-15-25(32)27(34)29-18-20-9-7-12-22(17-20)21-10-3-2-4-11-21/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3,(H,29,34)/t25-/m0/s1
InChIKeyOJEWXVRCFNQBSJ-VWLOTQADSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-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 (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide (CID 57457633) is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide is Cn1c(SCC(=O)N2CCC[C@H]2C(=O)NCc2cccc(-c3ccccc3)c2)nc2ccccc21.
What is the InChIKey of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OJEWXVRCFNQBSJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-31-24-14-6-5-13-23(24)30-28(31)35-19-26(33)32-16-8-15-25(32)27(34)29-18-20-9-7-12-22(17-20)21-10-3-2-4-11-21/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3,(H,29,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57457633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).