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

C47H78N6O6S — CID 167367761

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

(4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid (PubChem CID 167367761) has the molecular formula C47H78N6O6S and a molecular weight of 855.24 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid
• PubChem CID: 167367761
• Molecular Formula: C47H78N6O6S
• Molecular Weight: 855.24 g/mol
• Exact Mass: 854.57
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(C)C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C47H78N6O6S/c1-12-15-16-18-26-53(45(56)41(33(8)13-2)51-43(55)38-20-17-19-25-52(38)11)39(31(4)5)28-40(59-14-3)44-50-37(30-60-44)42(54)49-36(29-47(9,10)46(57)58)27-34-21-23-35(24-22-34)48-32(6)7/h21-24,30-33,36,38-41,48H,12-20,25-29H2,1-11H3,(H,49,54)(H,51,55)(H,57,58)/t33-,36-,38+,39+,40+,41-/m0/s1
• InChIKey: IFGGJTNMAVWAMC-BUVHFOLYSA-N
• XLogP: 8.72
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.24
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid (CID 167367761) is (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid.

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

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(C)C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

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

The InChIKey is IFGGJTNMAVWAMC-BUVHFOLYSA-N. The full InChI is InChI=1S/C47H78N6O6S/c1-12-15-16-18-26-53(45(56)41(33(8)13-2)51-43(55)38-20-17-19-25-52(38)11)39(31(4)5)28-40(59-14-3)44-50-37(30-60-44)42(54)49-36(29-47(9,10)46(57)58)27-34-21-23-35(24-22-34)48-32(6)7/h21-24,30-33,36,38-41,48H,12-20,25-29H2,1-11H3,(H,49,54)(H,51,55)(H,57,58)/t33-,36-,38+,39+,40+,41-/m0/s1.

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

(4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid has a molecular weight of 855.24 g/mol, XLogP of 8.72, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid is sourced from PubChem (CID 167367761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).