[[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

C27H40N6O6S — CID 87760120

About [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

[[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87760120) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• PubChem CID: 87760120
• Molecular Formula: C27H40N6O6S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.27
• IUPAC Name: [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CCC(N)=O)s1
• InChI: InChI=1S/C27H40N6O6S/c1-16(34)29-22-31-19(20(40-22)14-15-21(28)35)13-10-17-8-11-18(12-9-17)30-23(32(24(36)37)26(2,3)4)33(25(38)39)27(5,6)7/h8-9,11-12,23,30H,10,13-15H2,1-7H3,(H2,28,35)(H,36,37)(H,38,39)(H,29,31,34)
• InChIKey: VCZIUBLIPHGUCP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 178.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The IUPAC name of [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87760120) is [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

What is the SMILES notation for [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The canonical SMILES for [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CCC(N)=O)s1.

What is the InChIKey of [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The InChIKey is VCZIUBLIPHGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6S/c1-16(34)29-22-31-19(20(40-22)14-15-21(28)35)13-10-17-8-11-18(12-9-17)30-23(32(24(36)37)26(2,3)4)33(25(38)39)27(5,6)7/h8-9,11-12,23,30H,10,13-15H2,1-7H3,(H2,28,35)(H,36,37)(H,38,39)(H,29,31,34).

What are the key properties of [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

[[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 576.72 g/mol, XLogP of 4.56, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87760120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).