1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid

C24H33N3O6 — CID 20748871

IUPAC1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccccc2)CC1C(=O)O)C1CCCCC1
InChIInChI=1S/C24H33N3O6/c1-24(2,3)33-22(31)25-19(17-12-8-5-9-13-17)20(28)27-18(21(29)30)15-26(23(27)32)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19H,5,8-9,12-15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyOYMJDTSCYFKMAH-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.38
Rot. Bonds6

About 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid

1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 20748871) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID20748871
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccccc2)CC1C(=O)O)C1CCCCC1
InChIInChI=1S/C24H33N3O6/c1-24(2,3)33-22(31)25-19(17-12-8-5-9-13-17)20(28)27-18(21(29)30)15-26(23(27)32)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19H,5,8-9,12-15H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyOYMJDTSCYFKMAH-UHFFFAOYSA-N
XLogP3.38
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate
CID 20748899
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 118677402
benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
CID 11005740
(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 153287072
prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 10189660
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 20752668

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid (CID 20748871) is 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccccc2)CC1C(=O)O)C1CCCCC1.
What is the InChIKey of 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is OYMJDTSCYFKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-24(2,3)33-22(31)25-19(17-12-8-5-9-13-17)20(28)27-18(21(29)30)15-26(23(27)32)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19H,5,8-9,12-15H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid?
1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 20748871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).