(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

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Related Compounds

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
CID 15949963
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 15949784
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
CID 15949234
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
(2R)-2-methyl-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(5-phenyl-3-pyridinyl)methyl]pyrrolidin-1-ium-1-carboxamide
CID 91223534
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101

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).