[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate

C24H30ClNO4 — CID 167455657

IUPAC[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
SMILESCCCC[C@](C=O)(CO)NC(=O)O[C@H](c1ccccc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C24H30ClNO4/c1-4-5-14-24(16-27,17-28)26-22(29)30-21(18-10-7-6-8-11-18)23(2,3)19-12-9-13-20(25)15-19/h6-13,15-16,21,28H,4-5,14,17H2,1-3H3,(H,26,29)/t21-,24+/m1/s1
InChIKeyJSNHGVMSZNYUIY-QPPBQGQZSA-N
MW431.96 g/mol
LogP5.21
Rot. Bonds10

About [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate

[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate (PubChem CID 167455657) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
PubChem CID167455657
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Name[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
SMILESCCCC[C@](C=O)(CO)NC(=O)O[C@H](c1ccccc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C24H30ClNO4/c1-4-5-14-24(16-27,17-28)26-22(29)30-21(18-10-7-6-8-11-18)23(2,3)19-12-9-13-20(25)15-19/h6-13,15-16,21,28H,4-5,14,17H2,1-3H3,(H,26,29)/t21-,24+/m1/s1
InChIKeyJSNHGVMSZNYUIY-QPPBQGQZSA-N
XLogP5.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455558
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
CID 167455508
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 156883747
methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
CID 167455847
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 175380102
(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
CID 175310524
methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
CID 156883674
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-4-ylethoxy]carbonylamino]hexanoic acid
CID 167455614
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455510
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethoxy]carbonylamino]hexanoic acid
CID 167455651
[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455843
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate?
The IUPAC name of [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate (CID 167455657) is [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate.
What is the SMILES notation for [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate?
The canonical SMILES for [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate is CCCC[C@](C=O)(CO)NC(=O)O[C@H](c1ccccc1)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate?
The InChIKey is JSNHGVMSZNYUIY-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-4-5-14-24(16-27,17-28)26-22(29)30-21(18-10-7-6-8-11-18)23(2,3)19-12-9-13-20(25)15-19/h6-13,15-16,21,28H,4-5,14,17H2,1-3H3,(H,26,29)/t21-,24+/m1/s1.
What are the key properties of [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate?
[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate has a molecular weight of 431.96 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 167455657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).