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

C26H42N2O5 — CID 91141111

IUPACtert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1
InChIInChI=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)
InChIKeyCSCGGFZKXIEFCD-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.96
Rot. Bonds7

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

tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate (PubChem CID 91141111) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
PubChem CID91141111
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1
InChIInChI=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)
InChIKeyCSCGGFZKXIEFCD-UHFFFAOYSA-N
XLogP5.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate (CID 91141111) is tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cccc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?
The InChIKey is CSCGGFZKXIEFCD-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate?
tert-butyl N-(cyclohexylmethyl)-N-[3-[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-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate is sourced from PubChem (CID 91141111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).