(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C22H30ClN3O6 — CID 156858367

IUPAC(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)OCC(C=O)NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C22H30ClN3O6/c1-24-21(29)32-14-18(12-27)25-20(28)19(11-15-6-3-2-4-7-15)26-22(30)31-13-16-8-5-9-17(23)10-16/h5,8-10,12,15,18-19H,2-4,6-7,11,13-14H2,1H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyCXTYJVALSQEZRR-UHFFFAOYSA-N
MW467.95 g/mol
LogP2.94
Rot. Bonds10

About (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 156858367) has the molecular formula C22H30ClN3O6 and a molecular weight of 467.95 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID156858367
Molecular FormulaC22H30ClN3O6
Molecular Weight467.95 g/mol
Exact Mass467.18
IUPAC Name(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)OCC(C=O)NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C22H30ClN3O6/c1-24-21(29)32-14-18(12-27)25-20(28)19(11-15-6-3-2-4-7-15)26-22(30)31-13-16-8-5-9-17(23)10-16/h5,8-10,12,15,18-19H,2-4,6-7,11,13-14H2,1H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyCXTYJVALSQEZRR-UHFFFAOYSA-N
XLogP2.94
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156884012
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884266
methyl 2-[[2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 175380095
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-5-[methyl(2-phenylethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748899
(3-chlorophenyl)methyl N-[(6S)-9-(dimethylamino)-6-formyl-1-(4-methylcyclohexyl)-3,9-dioxononan-2-yl]carbamate
CID 166756372
[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175379760
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 166748669
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175380241
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 156858367) is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CNC(=O)OCC(C=O)NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CXTYJVALSQEZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O6/c1-24-21(29)32-14-18(12-27)25-20(28)19(11-15-6-3-2-4-7-15)26-22(30)31-13-16-8-5-9-17(23)10-16/h5,8-10,12,15,18-19H,2-4,6-7,11,13-14H2,1H3,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 467.95 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-(methylcarbamoyloxy)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156858367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).