benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C31H41N3O7S2 — CID 118309917

About benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 118309917) has the molecular formula C31H41N3O7S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
• PubChem CID: 118309917
• Molecular Formula: C31H41N3O7S2
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.24
• IUPAC Name: benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H41N3O7S2/c1-31(2,3)41-30(36)33-25(13-8-9-19-32-29(35)40-23-24-11-6-5-7-12-24)21-34(22-27-14-10-20-42-27)43(37,38)28-17-15-26(39-4)16-18-28/h5-7,10-12,14-18,20,25H,8-9,13,19,21-23H2,1-4H3,(H,32,35)(H,33,36)/t25-/m0/s1
• InChIKey: UASUPIAXPHFLHJ-VWLOTQADSA-N
• XLogP: 5.94
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 118309917) is benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?

The InChIKey is UASUPIAXPHFLHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41N3O7S2/c1-31(2,3)41-30(36)33-25(13-8-9-19-32-29(35)40-23-24-11-6-5-7-12-24)21-34(22-27-14-10-20-42-27)43(37,38)28-17-15-26(39-4)16-18-28/h5-7,10-12,14-18,20,25H,8-9,13,19,21-23H2,1-4H3,(H,32,35)(H,33,36)/t25-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?

benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 631.82 g/mol, XLogP of 5.94, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 118309917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).