tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate

C26H42N2O5 — CID 86641455

About tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate

tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate (PubChem CID 86641455) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
• PubChem CID: 86641455
• Molecular Formula: C26H42N2O5
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.31
• IUPAC Name: tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC[C@@H](O)c1cccc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H42N2O5/c1-25(2,3)32-23(30)27-16-15-22(29)20-13-10-14-21(17-20)28(24(31)33-26(4,5)6)18-19-11-8-7-9-12-19/h10,13-14,17,19,22,29H,7-9,11-12,15-16,18H2,1-6H3,(H,27,30)/t22-/m1/s1
• InChIKey: CSCGGFZKXIEFCD-JOCHJYFZSA-N
• XLogP: 5.96
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate (CID 86641455) is tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H](O)c1cccc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?

The InChIKey is CSCGGFZKXIEFCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-25(2,3)32-23(30)27-16-15-22(29)20-13-10-14-21(17-20)28(24(31)33-26(4,5)6)18-19-11-8-7-9-12-19/h10,13-14,17,19,22,29H,7-9,11-12,15-16,18H2,1-6H3,(H,27,30)/t22-/m1/s1.

What are the key properties of tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?

tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate is sourced from PubChem (CID 86641455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).