(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

C28H27N5OS2 — CID 42164869

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 42164869) has the molecular formula C28H27N5OS2 and a molecular weight of 513.69 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 42164869
• Molecular Formula: C28H27N5OS2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.17
• IUPAC Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1
• InChI: InChI=1S/C28H27N5OS2/c1-17-6-5-7-19(12-17)15-33-16-21(36-28-31-22-8-3-4-9-23(22)32-28)14-25(33)27(34)30-20-10-11-26-24(13-20)29-18(2)35-26/h3-13,21,25H,14-16H2,1-2H3,(H,30,34)(H,31,32)/t21-,25-/m0/s1
• InChIKey: YUAQJMJWILZDFC-OFVILXPXSA-N
• XLogP: 6.16
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 42164869) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1.

What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is YUAQJMJWILZDFC-OFVILXPXSA-N. The full InChI is InChI=1S/C28H27N5OS2/c1-17-6-5-7-19(12-17)15-33-16-21(36-28-31-22-8-3-4-9-23(22)32-28)14-25(33)27(34)30-20-10-11-26-24(13-20)29-18(2)35-26/h3-13,21,25H,14-16H2,1-2H3,(H,30,34)(H,31,32)/t21-,25-/m0/s1.

What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42164869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).