[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate

C23H36N2O4 — CID 11825637

IUPAC[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1
InChIKeyFIDJDMMFKOHGNW-KRWDZBQOSA-N
MW404.55 g/mol
LogP5.25
Rot. Bonds5

About [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate

[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate (PubChem CID 11825637) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
PubChem CID11825637
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1
InChIKeyFIDJDMMFKOHGNW-KRWDZBQOSA-N
XLogP5.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The IUPAC name of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate (CID 11825637) is [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate.
What is the SMILES notation for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The canonical SMILES for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate is C[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The InChIKey is FIDJDMMFKOHGNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1.
What are the key properties of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate has a molecular weight of 404.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 11825637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).