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

C27H41N5O5S — CID 87853692

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

[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87853692) has the molecular formula C27H41N5O5S and a molecular weight of 547.72 g/mol. Its IUPAC name is [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• PubChem CID: 87853692
• Molecular Formula: C27H41N5O5S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.28
• IUPAC Name: [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(CCCNC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)cs1
• InChI: InChI=1S/C27H41N5O5S/c1-18(33)29-22-30-21(17-38-22)15-14-20-12-10-19(11-13-20)9-8-16-28-23(31(24(34)35)26(2,3)4)32(25(36)37)27(5,6)7/h10-13,17,23,28H,8-9,14-16H2,1-7H3,(H,34,35)(H,36,37)(H,29,30,33)
• InChIKey: FKBHDAGGLFQNRI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87853692) is [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

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

The canonical SMILES for [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(CCCNC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)cs1.

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

The InChIKey is FKBHDAGGLFQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5S/c1-18(33)29-22-30-21(17-38-22)15-14-20-12-10-19(11-13-20)9-8-16-28-23(31(24(34)35)26(2,3)4)32(25(36)37)27(5,6)7/h10-13,17,23,28H,8-9,14-16H2,1-7H3,(H,34,35)(H,36,37)(H,29,30,33).

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

[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 547.72 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87853692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).