tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C26H43N3O4 — CID 141261361

IUPACtert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILES[2H]C([2H])(CC(NC(=O)OC(C)(C)C)c1cccc(NCC2CCCCC2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O4/c1-25(2,3)32-23(30)27-16-15-22(29-24(31)33-26(4,5)6)20-13-10-14-21(17-20)28-18-19-11-8-7-9-12-19/h10,13-14,17,19,22,28H,7-9,11-12,15-16,18H2,1-6H3,(H,27,30)(H,29,31)/i16D2
InChIKeyDHVRDZFZHPEJEV-BPPAMHLBSA-N
MW463.66 g/mol
LogP6.16
Rot. Bonds8

About tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 141261361) has the molecular formula C26H43N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID141261361
Molecular FormulaC26H43N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Nametert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILES[2H]C([2H])(CC(NC(=O)OC(C)(C)C)c1cccc(NCC2CCCCC2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O4/c1-25(2,3)32-23(30)27-16-15-22(29-24(31)33-26(4,5)6)20-13-10-14-21(17-20)28-18-19-11-8-7-9-12-19/h10,13-14,17,19,22,28H,7-9,11-12,15-16,18H2,1-6H3,(H,27,30)(H,29,31)/i16D2
InChIKeyDHVRDZFZHPEJEV-BPPAMHLBSA-N
XLogP6.16
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 141261361) is tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is [2H]C([2H])(CC(NC(=O)OC(C)(C)C)c1cccc(NCC2CCCCC2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is DHVRDZFZHPEJEV-BPPAMHLBSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-25(2,3)32-23(30)27-16-15-22(29-24(31)33-26(4,5)6)20-13-10-14-21(17-20)28-18-19-11-8-7-9-12-19/h10,13-14,17,19,22,28H,7-9,11-12,15-16,18H2,1-6H3,(H,27,30)(H,29,31)/i16D2.
What are the key properties of tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 463.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(cyclohexylmethylamino)phenyl]-3,3-dideuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 141261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).