4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine

C46H81N7O7S — CID 168969117

About 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine (PubChem CID 168969117) has the molecular formula C46H81N7O7S and a molecular weight of 876.26 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine
• PubChem CID: 168969117
• Molecular Formula: C46H81N7O7S
• Molecular Weight: 876.26 g/mol
• Exact Mass: 875.59
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine
• SMILES: CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.CN.CN1CCCCC1.NCC=O
• InChI: InChI=1S/C37H58N4O6S.C6H13N.C2H5NO.CH5N/c1-9-11-13-14-20-41(33(43)15-12-10-2)31(25(3)4)22-32(47-26(5)42)35-40-30(24-48-35)34(44)39-29(23-37(6,7)36(45)46)21-27-16-18-28(38-8)19-17-27;1-7-5-3-2-4-6-7;3-1-2-4;1-2/h16-19,24-25,29,31-32,38H,9-15,20-23H2,1-8H3,(H,39,44)(H,45,46);2-6H2,1H3;2H,1,3H2;2H2,1H3
• InChIKey: XCOMKBSYIALQOE-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 210.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.26
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine (CID 168969117) is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine is CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.CN.CN1CCCCC1.NCC=O.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine?

The InChIKey is XCOMKBSYIALQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N4O6S.C6H13N.C2H5NO.CH5N/c1-9-11-13-14-20-41(33(43)15-12-10-2)31(25(3)4)22-32(47-26(5)42)35-40-30(24-48-35)34(44)39-29(23-37(6,7)36(45)46)21-27-16-18-28(38-8)19-17-27;1-7-5-3-2-4-6-7;3-1-2-4;1-2/h16-19,24-25,29,31-32,38H,9-15,20-23H2,1-8H3,(H,39,44)(H,45,46);2-6H2,1H3;2H,1,3H2;2H2,1H3.

What are the key properties of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine?

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine has a molecular weight of 876.26 g/mol, XLogP of 7.47, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(methylamino)phenyl]pentanoic acid;2-aminoacetaldehyde;methanamine;1-methylpiperidine is sourced from PubChem (CID 168969117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).