[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C28H28N4O6S2 — CID 57497740

About [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 57497740) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 57497740
• Molecular Formula: C28H28N4O6S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.15
• IUPAC Name: [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2ccccc2)n1
• InChI: InChI=1S/C28H28N4O6S2/c1-38-28(34)31-24(17-19-8-4-2-5-9-19)26(33)29-23(16-20-12-14-22(15-13-20)32-40(35,36)37)25-18-39-27(30-25)21-10-6-3-7-11-21/h2-15,18,23-24,32H,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36,37)
• InChIKey: ADHAMZCDBCHQLA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 57497740) is [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2ccccc2)n1.

What is the InChIKey of [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is ADHAMZCDBCHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-38-28(34)31-24(17-19-8-4-2-5-9-19)26(33)29-23(16-20-12-14-22(15-13-20)32-40(35,36)37)25-18-39-27(30-25)21-10-6-3-7-11-21/h2-15,18,23-24,32H,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36,37).

What are the key properties of [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 580.69 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 57497740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).