benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

C26H31N3O5S — CID 121250233

About benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 121250233) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
• PubChem CID: 121250233
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H31N3O5S/c1-26(2,3)34-25(32)29-20(22(30)23-28-19-13-7-8-15-21(19)35-23)14-9-10-16-27-24(31)33-17-18-11-5-4-6-12-18/h4-8,11-13,15,20H,9-10,14,16-17H2,1-3H3,(H,27,31)(H,29,32)/t20-/m0/s1
• InChIKey: VMCJPHCHEHXUAJ-FQEVSTJZSA-N
• XLogP: 5.47
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.47
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)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 121250233) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.

What is the InChIKey of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The InChIKey is VMCJPHCHEHXUAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)34-25(32)29-20(22(30)23-28-19-13-7-8-15-21(19)35-23)14-9-10-16-27-24(31)33-17-18-11-5-4-6-12-18/h4-8,11-13,15,20H,9-10,14,16-17H2,1-3H3,(H,27,31)(H,29,32)/t20-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 121250233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).