(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid

C47H75ClN6O7S — CID 160689094

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 160689094) has the molecular formula C47H75ClN6O7S and a molecular weight of 903.67 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 160689094
• Molecular Formula: C47H75ClN6O7S
• Molecular Weight: 903.67 g/mol
• Exact Mass: 902.51
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(C)C)c(Cl)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C47H75ClN6O7S/c1-12-14-15-17-23-54(45(58)41(31(7)13-2)52-43(57)38-19-16-18-22-53(38)11)39(29(3)4)26-40(61-32(8)55)44-51-37(28-62-44)42(56)50-34(27-47(9,10)46(59)60)24-33-20-21-36(35(48)25-33)49-30(5)6/h20-21,25,28-31,34,38-41,49H,12-19,22-24,26-27H2,1-11H3,(H,50,56)(H,52,57)(H,59,60)/t31-,34-,38+,39+,40+,41-/m0/s1
• InChIKey: XDDFWZRVZNHZJQ-MVWAJTKZSA-N
• XLogP: 8.90
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.67
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid (CID 160689094) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(C)C)c(Cl)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is XDDFWZRVZNHZJQ-MVWAJTKZSA-N. The full InChI is InChI=1S/C47H75ClN6O7S/c1-12-14-15-17-23-54(45(58)41(31(7)13-2)52-43(57)38-19-16-18-22-53(38)11)39(29(3)4)26-40(61-32(8)55)44-51-37(28-62-44)42(56)50-34(27-47(9,10)46(59)60)24-33-20-21-36(35(48)25-33)49-30(5)6/h20-21,25,28-31,34,38-41,49H,12-19,22-24,26-27H2,1-11H3,(H,50,56)(H,52,57)(H,59,60)/t31-,34-,38+,39+,40+,41-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 903.67 g/mol, XLogP of 8.90, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-chloro-4-(propan-2-ylamino)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 160689094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).