(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide

C26H28N6O2S — CID 57457619

IUPAC(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1c(-c3ccccc3)cnn1C)n2C
InChIInChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)28-26(30(21)2)35-16-23(33)32-13-7-10-22(32)25(34)29-24-19(15-27-31(24)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H,29,34)/t22-/m0/s1
InChIKeyDNLHCKKRNMEMCV-QFIPXVFZSA-N
MW488.62 g/mol
LogP4.00
Rot. Bonds6

About (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 57457619) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID57457619
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1c(-c3ccccc3)cnn1C)n2C
InChIInChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)28-26(30(21)2)35-16-23(33)32-13-7-10-22(32)25(34)29-24-19(15-27-31(24)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H,29,34)/t22-/m0/s1
InChIKeyDNLHCKKRNMEMCV-QFIPXVFZSA-N
XLogP4.00
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide (CID 57457619) is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide is Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1c(-c3ccccc3)cnn1C)n2C.
What is the InChIKey of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is DNLHCKKRNMEMCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)28-26(30(21)2)35-16-23(33)32-13-7-10-22(32)25(34)29-24-19(15-27-31(24)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H,29,34)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 57457619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).