(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

C35H56FN5O5S — CID 170000119

About (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 170000119) has the molecular formula C35H56FN5O5S and a molecular weight of 677.93 g/mol. Its IUPAC name is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 170000119
• Molecular Formula: C35H56FN5O5S
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.40
• IUPAC Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C35H56FN5O5S/c1-8-10-11-12-15-41(33(44)30(38)22(5)9-2)28(21(3)4)18-29(42)32-40-27(20-47-32)31(43)39-24(19-35(6,7)34(45)46)16-23-13-14-26(37)25(36)17-23/h13-14,17,20-22,24,28-30,42H,8-12,15-16,18-19,37-38H2,1-7H3,(H,39,43)(H,45,46)/t22-,24-,28+,29+,30-/m0/s1
• InChIKey: ABXFODYOYWJATF-XJUYHXLASA-N
• XLogP: 5.94
• TPSA: 171.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 170000119) is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The InChIKey is ABXFODYOYWJATF-XJUYHXLASA-N. The full InChI is InChI=1S/C35H56FN5O5S/c1-8-10-11-12-15-41(33(44)30(38)22(5)9-2)28(21(3)4)18-29(42)32-40-27(20-47-32)31(43)39-24(19-35(6,7)34(45)46)16-23-13-14-26(37)25(36)17-23/h13-14,17,20-22,24,28-30,42H,8-12,15-16,18-19,37-38H2,1-7H3,(H,39,43)(H,45,46)/t22-,24-,28+,29+,30-/m0/s1.

What are the key properties of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 677.93 g/mol, XLogP of 5.94, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 170000119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).