benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

C29H31N5O5S2 — CID 25216810

About benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 25216810) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• PubChem CID: 25216810
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• SMILES: NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
• InChI: InChI=1S/C29H31N5O5S2/c30-41(37,38)31-19-11-10-18-24(32-29(36)39-20-21-12-4-1-5-13-21)27(35)34-28-33-25(22-14-6-2-7-15-22)26(40-28)23-16-8-3-9-17-23/h1-9,12-17,24,31H,10-11,18-20H2,(H,32,36)(H2,30,37,38)(H,33,34,35)/t24-/m0/s1
• InChIKey: ASPRSETUDJADCR-DEOSSOPVSA-N
• XLogP: 4.67
• TPSA: 152.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 25216810) is benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1.

What is the InChIKey of benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The InChIKey is ASPRSETUDJADCR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c30-41(37,38)31-19-11-10-18-24(32-29(36)39-20-21-12-4-1-5-13-21)27(35)34-28-33-25(22-14-6-2-7-15-22)26(40-28)23-16-8-3-9-17-23/h1-9,12-17,24,31H,10-11,18-20H2,(H,32,36)(H2,30,37,38)(H,33,34,35)/t24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 25216810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).