benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate

C29H37N3O5S2 — CID 123204677

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

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate (PubChem CID 123204677) has the molecular formula C29H37N3O5S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
• PubChem CID: 123204677
• Molecular Formula: C29H37N3O5S2
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.22
• IUPAC Name: benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)CN(Cc1cccs1)C(=O)c1cccs1
• InChI: InChI=1S/C29H37N3O5S2/c1-29(2,3)37-28(35)31-23(13-7-8-16-30-27(34)36-21-22-11-5-4-6-12-22)19-32(20-24-14-9-17-38-24)26(33)25-15-10-18-39-25/h4-6,9-12,14-15,17-18,23H,7-8,13,16,19-21H2,1-3H3,(H,30,34)(H,31,35)/t23-/m0/s1
• InChIKey: TVRPUTCZCRDBEO-QHCPKHFHSA-N
• XLogP: 6.44
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate (CID 123204677) is benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate.

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

The canonical SMILES for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)CN(Cc1cccs1)C(=O)c1cccs1.

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

The InChIKey is TVRPUTCZCRDBEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N3O5S2/c1-29(2,3)37-28(35)31-23(13-7-8-16-30-27(34)36-21-22-11-5-4-6-12-22)19-32(20-24-14-9-17-38-24)26(33)25-15-10-18-39-25/h4-6,9-12,14-15,17-18,23H,7-8,13,16,19-21H2,1-3H3,(H,30,34)(H,31,35)/t23-/m0/s1.

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

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate has a molecular weight of 571.77 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate is sourced from PubChem (CID 123204677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).