(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide

C28H28N4O3S — CID 15949784

IUPAC(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C28H28N4O3S/c1-31-23-14-7-5-12-21(23)30-28(31)36-19-26(33)32-17-9-15-24(32)27(34)29-22-13-6-8-16-25(22)35-18-20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeyOJMXSKIBTXBEHH-DEOSSOPVSA-N
MW500.62 g/mol
LogP4.87
Rot. Bonds8

About (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 15949784) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID15949784
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C28H28N4O3S/c1-31-23-14-7-5-12-21(23)30-28(31)36-19-26(33)32-17-9-15-24(32)27(34)29-22-13-6-8-16-25(22)35-18-20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeyOJMXSKIBTXBEHH-DEOSSOPVSA-N
XLogP4.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 57457633
(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
(2S)-N-[2-(2-methoxy-3-pyridinyl)phenyl]-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxamide
CID 15949606
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 10415426
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide (CID 15949784) is (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide is Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2OCc2ccccc2)nc2ccccc21.
What is the InChIKey of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is OJMXSKIBTXBEHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-31-23-14-7-5-12-21(23)30-28(31)36-19-26(33)32-17-9-15-24(32)27(34)29-22-13-6-8-16-25(22)35-18-20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,29,34)/t24-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).