4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid

C43H66N6O9S — CID 123853195

About 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid

4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid (PubChem CID 123853195) has the molecular formula C43H66N6O9S and a molecular weight of 843.10 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
• PubChem CID: 123853195
• Molecular Formula: C43H66N6O9S
• Molecular Weight: 843.10 g/mol
• Exact Mass: 842.46
• IUPAC Name: 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C43H66N6O9S/c1-10-27(6)38(47-40(53)34-13-11-12-18-48(34)9)42(54)49(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)50)41-46-33(23-59-41)39(52)45-32(20-28(7)43(55)56)21-30-14-16-31(44)17-15-30/h14-17,23,25-28,32,34-36,38H,10-13,18-22,24,44H2,1-9H3,(H,45,52)(H,47,53)(H,55,56)
• InChIKey: WDFQZDDQMLUVNQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 210.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.10
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid (CID 123853195) is 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

The InChIKey is WDFQZDDQMLUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N6O9S/c1-10-27(6)38(47-40(53)34-13-11-12-18-48(34)9)42(54)49(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)50)41-46-33(23-59-41)39(52)45-32(20-28(7)43(55)56)21-30-14-16-31(44)17-15-30/h14-17,23,25-28,32,34-36,38H,10-13,18-22,24,44H2,1-9H3,(H,45,52)(H,47,53)(H,55,56).

What are the key properties of 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid?

4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid has a molecular weight of 843.10 g/mol, XLogP of 5.59, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 123853195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).