[4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C31H32N4O6S2 — CID 147414190

About [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 147414190) has the molecular formula C31H32N4O6S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 147414190
• Molecular Formula: C31H32N4O6S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.18
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(CC)c(-c2ccccc2)s1
• InChI: InChI=1S/C31H32N4O6S2/c1-3-25-28(23-13-9-6-10-14-23)42-30(33-25)27(20-22-15-17-24(18-16-22)35-43(38,39)40)32-29(36)26(34-31(37)41-4-2)19-21-11-7-5-8-12-21/h4-18,26-27,35H,2-3,19-20H2,1H3,(H,32,36)(H,34,37)(H,38,39,40)/t26-,27-/m0/s1
• InChIKey: DRESXAICYGGJLN-SVBPBHIXSA-N
• XLogP: 5.47
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 147414190) is [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(CC)c(-c2ccccc2)s1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is DRESXAICYGGJLN-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32N4O6S2/c1-3-25-28(23-13-9-6-10-14-23)42-30(33-25)27(20-22-15-17-24(18-16-22)35-43(38,39)40)32-29(36)26(34-31(37)41-4-2)19-21-11-7-5-8-12-21/h4-18,26-27,35H,2-3,19-20H2,1H3,(H,32,36)(H,34,37)(H,38,39,40)/t26-,27-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 620.75 g/mol, XLogP of 5.47, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 147414190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).