N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C28H30N4O2S — CID 2456868

About N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 2456868) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 2456868
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2cc(C)n(-c3ccccc3)c2C)cs1
• InChI: InChI=1S/C28H30N4O2S/c1-5-18(2)25(30-26(33)21-12-8-6-9-13-21)27(34)31-28-29-24(17-35-28)23-16-19(3)32(20(23)4)22-14-10-7-11-15-22/h6-18,25H,5H2,1-4H3,(H,30,33)(H,29,31,34)/t18-,25+/m1/s1
• InChIKey: QCDQLALUVRSHOU-CJAUYULYSA-N
• XLogP: 6.00
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 2456868) is N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2cc(C)n(-c3ccccc3)c2C)cs1.

What is the InChIKey of N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is QCDQLALUVRSHOU-CJAUYULYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-5-18(2)25(30-26(33)21-12-8-6-9-13-21)27(34)31-28-29-24(17-35-28)23-16-19(3)32(20(23)4)22-14-10-7-11-15-22/h6-18,25H,5H2,1-4H3,(H,30,33)(H,29,31,34)/t18-,25+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 2456868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).