(2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C32H49N5O6S — CID 130343504

About (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 130343504) has the molecular formula C32H49N5O6S and a molecular weight of 631.84 g/mol. Its IUPAC name is (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 130343504
• Molecular Formula: C32H49N5O6S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.34
• IUPAC Name: (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCNC(=O)OC(C[C@H](C(C)C)N(C)C(=O)C[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C32H49N5O6S/c1-8-20(5)14-28(38)37(7)26(19(3)4)17-27(43-32(42)34-9-2)30-36-25(18-44-30)29(39)35-24(15-21(6)31(40)41)16-22-10-12-23(33)13-11-22/h10-13,18-21,24,26-27H,8-9,14-17,33H2,1-7H3,(H,34,42)(H,35,39)(H,40,41)/t20-,21-,24+,26+,27?/m0/s1
• InChIKey: RMGOVMWYFALCGQ-GMQKLAQFSA-N
• XLogP: 5.27
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 130343504) is (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CCNC(=O)OC(C[C@H](C(C)C)N(C)C(=O)C[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is RMGOVMWYFALCGQ-GMQKLAQFSA-N. The full InChI is InChI=1S/C32H49N5O6S/c1-8-20(5)14-28(38)37(7)26(19(3)4)17-27(43-32(42)34-9-2)30-36-25(18-44-30)29(39)35-24(15-21(6)31(40)41)16-22-10-12-23(33)13-11-22/h10-13,18-21,24,26-27H,8-9,14-17,33H2,1-7H3,(H,34,42)(H,35,39)(H,40,41)/t20-,21-,24+,26+,27?/m0/s1.

What are the key properties of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 631.84 g/mol, XLogP of 5.27, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 130343504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).