(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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid

C46H72N6O9S — CID 168969175

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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 168969175) has the molecular formula C46H72N6O9S and a molecular weight of 885.18 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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 168969175
• Molecular Formula: C46H72N6O9S
• Molecular Weight: 885.18 g/mol
• Exact Mass: 884.51
• 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-[4-(carboxymethylamino)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(NCC(=O)O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H72N6O9S/c1-10-12-13-15-23-52(44(58)40(30(5)11-2)50-42(57)36-17-14-16-22-51(36)9)37(29(3)4)25-38(61-31(6)53)43-49-35(28-62-43)41(56)48-34(26-46(7,8)45(59)60)24-32-18-20-33(21-19-32)47-27-39(54)55/h18-21,28-30,34,36-38,40,47H,10-17,22-27H2,1-9H3,(H,48,56)(H,50,57)(H,54,55)(H,59,60)/t30-,34-,36+,37+,38+,40-/m0/s1
• InChIKey: CSUVYJKATVRGKH-ZSWPINSNSA-N
• XLogP: 6.92
• TPSA: 207.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.18
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid (CID 168969175) 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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)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(NCC(=O)O)cc2)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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is CSUVYJKATVRGKH-ZSWPINSNSA-N. The full InChI is InChI=1S/C46H72N6O9S/c1-10-12-13-15-23-52(44(58)40(30(5)11-2)50-42(57)36-17-14-16-22-51(36)9)37(29(3)4)25-38(61-31(6)53)43-49-35(28-62-43)41(56)48-34(26-46(7,8)45(59)60)24-32-18-20-33(21-19-32)47-27-39(54)55/h18-21,28-30,34,36-38,40,47H,10-17,22-27H2,1-9H3,(H,48,56)(H,50,57)(H,54,55)(H,59,60)/t30-,34-,36+,37+,38+,40-/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-[4-(carboxymethylamino)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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 885.18 g/mol, XLogP of 6.92, 26 rotatable bonds, 5 hydrogen bond donors, and 11 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-[4-(carboxymethylamino)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).