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

C24H31N5O6S2 — CID 175855369

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

azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 175855369) has the molecular formula C24H31N5O6S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• PubChem CID: 175855369
• Molecular Formula: C24H31N5O6S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.17
• IUPAC Name: azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)cs1.N
• InChI: InChI=1S/C24H28N4O6S2.H3N/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16;/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33);1H3/t19-,20?;/m0./s1
• InChIKey: PHPIESJQMXPUST-CQLADDOKSA-N
• XLogP: 3.45
• TPSA: 181.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
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 azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?

The IUPAC name of azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 175855369) is azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

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

The canonical SMILES for azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)cs1.N.

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

The InChIKey is PHPIESJQMXPUST-CQLADDOKSA-N. The full InChI is InChI=1S/C24H28N4O6S2.H3N/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16;/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33);1H3/t19-,20?;/m0./s1.

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

azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 549.68 g/mol, XLogP of 3.45, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 175855369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).