N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

C32H50N6O6S2 — CID 145281780

About N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 145281780) has the molecular formula C32H50N6O6S2 and a molecular weight of 678.92 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 145281780
• Molecular Formula: C32H50N6O6S2
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.32
• IUPAC Name: N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cs1
• InChI: InChI=1S/C32H50N6O6S2/c1-8-21(5)28(35-30(40)25-12-10-11-17-37(25)6)32(41)38(7)26(20(3)4)18-27(44-9-2)31-34-24(19-45-31)29(39)36-46(42,43)23-15-13-22(33)14-16-23/h13-16,19-21,25-28H,8-12,17-18,33H2,1-7H3,(H,35,40)(H,36,39)/t21-,25+,26+,27+,28-/m0/s1
• InChIKey: PWOQZNSYHPBKOO-FMRGWPDSSA-N
• XLogP: 3.81
• TPSA: 164.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (CID 145281780) is N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cs1.

What is the InChIKey of N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PWOQZNSYHPBKOO-FMRGWPDSSA-N. The full InChI is InChI=1S/C32H50N6O6S2/c1-8-21(5)28(35-30(40)25-12-10-11-17-37(25)6)32(41)38(7)26(20(3)4)18-27(44-9-2)31-34-24(19-45-31)29(39)36-46(42,43)23-15-13-22(33)14-16-23/h13-16,19-21,25-28H,8-12,17-18,33H2,1-7H3,(H,35,40)(H,36,39)/t21-,25+,26+,27+,28-/m0/s1.

What are the key properties of N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 678.92 g/mol, XLogP of 3.81, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminophenyl)sulfonyl-2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145281780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).