(4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid

C43H68N6O6S — CID 162529815

About (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid

(4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid (PubChem CID 162529815) has the molecular formula C43H68N6O6S and a molecular weight of 797.12 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid
• PubChem CID: 162529815
• Molecular Formula: C43H68N6O6S
• Molecular Weight: 797.12 g/mol
• Exact Mass: 796.49
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid
• SMILES: C=C(C)[C@@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(NC)cc2)CC(C)(C)C(=O)O)cs1)N(CCCCCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
• InChI: InChI=1S/C43H68N6O6S/c1-10-12-13-15-23-49(41(53)37(29(5)11-2)47-39(52)34-17-14-16-22-48(34)9)35(28(3)4)25-36(50)40-46-33(27-56-40)38(51)45-32(26-43(6,7)42(54)55)24-30-18-20-31(44-8)21-19-30/h18-21,27,29,32,34-37,44,50H,3,10-17,22-26H2,1-2,4-9H3,(H,45,51)(H,47,52)(H,54,55)/t29-,32-,34+,35+,36+,37-/m0/s1
• InChIKey: YECHTFAQCPFUAW-DWBNFNIVSA-N
• XLogP: 6.82
• TPSA: 164.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid (CID 162529815) is (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid is C=C(C)[C@@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(NC)cc2)CC(C)(C)C(=O)O)cs1)N(CCCCCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid?

The InChIKey is YECHTFAQCPFUAW-DWBNFNIVSA-N. The full InChI is InChI=1S/C43H68N6O6S/c1-10-12-13-15-23-49(41(53)37(29(5)11-2)47-39(52)34-17-14-16-22-48(34)9)35(28(3)4)25-36(50)40-46-33(27-56-40)38(51)45-32(26-43(6,7)42(54)55)24-30-18-20-31(44-8)21-19-30/h18-21,27,29,32,34-37,44,50H,3,10-17,22-26H2,1-2,4-9H3,(H,45,51)(H,47,52)(H,54,55)/t29-,32-,34+,35+,36+,37-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid?

(4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid has a molecular weight of 797.12 g/mol, XLogP of 6.82, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpent-4-enyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid is sourced from PubChem (CID 162529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).