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

C27H28N4O6S3 — CID 57497741

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

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid (PubChem CID 57497741) has the molecular formula C27H28N4O6S3 and a molecular weight of 600.74 g/mol. Its IUPAC name is [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
• PubChem CID: 57497741
• Molecular Formula: C27H28N4O6S3
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.12
• IUPAC Name: [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2sccc2C)n1
• InChI: InChI=1S/C27H28N4O6S3/c1-17-12-13-38-24(17)26-29-23(16-39-26)21(14-19-8-10-20(11-9-19)31-40(34,35)36)28-25(32)22(30-27(33)37-2)15-18-6-4-3-5-7-18/h3-13,16,21-22,31H,14-15H2,1-2H3,(H,28,32)(H,30,33)(H,34,35,36)
• InChIKey: CFYUASGLGNVULT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid (CID 57497741) is [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid.

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

The canonical SMILES for [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2sccc2C)n1.

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

The InChIKey is CFYUASGLGNVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S3/c1-17-12-13-38-24(17)26-29-23(16-39-26)21(14-19-8-10-20(11-9-19)31-40(34,35)36)28-25(32)22(30-27(33)37-2)15-18-6-4-3-5-7-18/h3-13,16,21-22,31H,14-15H2,1-2H3,(H,28,32)(H,30,33)(H,34,35,36).

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

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 600.74 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 57497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).