(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H42N4O3S — CID 167147781

About (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167147781) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167147781
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H42N4O3S/c1-19-15-24(28(36)31-16-21-11-13-22(14-12-21)25-20(2)32-18-38-25)34(17-19)29(37)26(30(3,4)5)33-27(35)23-9-7-6-8-10-23/h11-14,18-19,23-24,26H,6-10,15-17H2,1-5H3,(H,31,36)(H,33,35)/t19?,24-,26+/m0/s1
• InChIKey: VTSDZXUIHISQJG-RLOVBGABSA-N
• XLogP: 5.08
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167147781) is (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)[C@@H](NC(=O)C2CCCCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VTSDZXUIHISQJG-RLOVBGABSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-19-15-24(28(36)31-16-21-11-13-22(14-12-21)25-20(2)32-18-38-25)34(17-19)29(37)26(30(3,4)5)33-27(35)23-9-7-6-8-10-23/h11-14,18-19,23-24,26H,6-10,15-17H2,1-5H3,(H,31,36)(H,33,35)/t19?,24-,26+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).