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

C27H28N4O6S2 — CID 139445200

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

[4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 139445200) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• PubChem CID: 139445200
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2=CC=CC2)n1
• InChI: InChI=1S/C27H28N4O6S2/c1-37-27(33)30-23(16-18-7-3-2-4-8-18)25(32)28-22(24-17-38-26(29-24)20-9-5-6-10-20)15-19-11-13-21(14-12-19)31-39(34,35)36/h2-9,11-14,17,22-23,31H,10,15-16H2,1H3,(H,28,32)(H,30,33)(H,34,35,36)
• InChIKey: XMEKGJAUZRFMNG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.07
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-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 139445200) is [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

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

The canonical SMILES for [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2=CC=CC2)n1.

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

The InChIKey is XMEKGJAUZRFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-37-27(33)30-23(16-18-7-3-2-4-8-18)25(32)28-22(24-17-38-26(29-24)20-9-5-6-10-20)15-19-11-13-21(14-12-19)31-39(34,35)36/h2-9,11-14,17,22-23,31H,10,15-16H2,1H3,(H,28,32)(H,30,33)(H,34,35,36).

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

[4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 568.68 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 139445200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).