[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate

C31H39N5O5 — CID 123808006

About [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate

[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate (PubChem CID 123808006) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
• PubChem CID: 123808006
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C31H39N5O5/c1-31(2,3)41-30(39)35-27(11-7-8-20-40-29(38)34-21-24-9-5-4-6-10-24)28(37)36(22-25-12-16-32-17-13-25)23-26-14-18-33-19-15-26/h4-6,9-10,12-19,27H,7-8,11,20-23H2,1-3H3,(H,34,38)(H,35,39)/t27-/m0/s1
• InChIKey: MCFNFCXAUVFATR-MHZLTWQESA-N
• XLogP: 5.00
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.00
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 [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?

The IUPAC name of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate (CID 123808006) is [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate.

What is the SMILES notation for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?

The canonical SMILES for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate is CC(C)(C)OC(=O)N[C@@H](CCCCOC(=O)NCc1ccccc1)C(=O)N(Cc1ccncc1)Cc1ccncc1.

What is the InChIKey of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?

The InChIKey is MCFNFCXAUVFATR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39N5O5/c1-31(2,3)41-30(39)35-27(11-7-8-20-40-29(38)34-21-24-9-5-4-6-10-24)28(37)36(22-25-12-16-32-17-13-25)23-26-14-18-33-19-15-26/h4-6,9-10,12-19,27H,7-8,11,20-23H2,1-3H3,(H,34,38)(H,35,39)/t27-/m0/s1.

What are the key properties of [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate?

[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate has a molecular weight of 561.68 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate is sourced from PubChem (CID 123808006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).