[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate

C29H40N4O6 — CID 10840302

IUPAC[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate
SMILES[2H]C1C([2H])C([2H])N(C(=O)[C@H](CC2CCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NOC(=O)c2ccccc2)C([2H])C1[2H]
InChIInChI=1S/C29H40N4O6/c1-29(2)27(37)33(28(38)31(29)3)19-23(24(34)30-39-26(36)21-14-6-4-7-15-21)22(18-20-12-8-9-13-20)25(35)32-16-10-5-11-17-32/h4,6-7,14-15,20,22-23H,5,8-13,16-19H2,1-3H3,(H,30,34)/t22-,23+/m1/s1/i5D,10D,11D,16D,17D/t5?,10?,11?,16?,17?,22-,23+
InChIKeyRQAQDIMMBMLGJN-MRXIGPHLSA-N
MW545.69 g/mol
LogP3.37
Rot. Bonds8

About [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate

[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate (PubChem CID 10840302) has the molecular formula C29H40N4O6 and a molecular weight of 545.69 g/mol. Its IUPAC name is [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate.

Molecular Properties

Compound Name[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate
PubChem CID10840302
Molecular FormulaC29H40N4O6
Molecular Weight545.69 g/mol
Exact Mass545.33
IUPAC Name[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate
SMILES[2H]C1C([2H])C([2H])N(C(=O)[C@H](CC2CCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NOC(=O)c2ccccc2)C([2H])C1[2H]
InChIInChI=1S/C29H40N4O6/c1-29(2)27(37)33(28(38)31(29)3)19-23(24(34)30-39-26(36)21-14-6-4-7-15-21)22(18-20-12-8-9-13-20)25(35)32-16-10-5-11-17-32/h4,6-7,14-15,20,22-23H,5,8-13,16-19H2,1-3H3,(H,30,34)/t22-,23+/m1/s1/i5D,10D,11D,16D,17D/t5?,10?,11?,16?,17?,22-,23+
InChIKeyRQAQDIMMBMLGJN-MRXIGPHLSA-N
XLogP3.37
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate with MolForge

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Related Compounds

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3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
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1-(4-benzoylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
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5-cyclobutyl-1,5-dimethyl-3-phenacylimidazolidine-2,4-dione
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1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
CID 139906689
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(3R)-3-(cyclopentylmethyl)-N-hydroxy-4-piperidin-1-yl-2-(3,4,4-trimethyl-2-methylidene-5-oxoimidazolidin-1-yl)pent-4-enamide
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[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
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(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate?
The IUPAC name of [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate (CID 10840302) is [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate.
What is the SMILES notation for [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate?
The canonical SMILES for [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate is [2H]C1C([2H])C([2H])N(C(=O)[C@H](CC2CCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NOC(=O)c2ccccc2)C([2H])C1[2H].
What is the InChIKey of [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate?
The InChIKey is RQAQDIMMBMLGJN-MRXIGPHLSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-29(2)27(37)33(28(38)31(29)3)19-23(24(34)30-39-26(36)21-14-6-4-7-15-21)22(18-20-12-8-9-13-20)25(35)32-16-10-5-11-17-32/h4,6-7,14-15,20,22-23H,5,8-13,16-19H2,1-3H3,(H,30,34)/t22-,23+/m1/s1/i5D,10D,11D,16D,17D/t5?,10?,11?,16?,17?,22-,23+.
What are the key properties of [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate?
[[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate has a molecular weight of 545.69 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R)-3-(cyclopentylmethyl)-4-oxo-4-(2,3,4,5,6-pentadeuteriopiperidin-1-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoyl]amino] benzoate is sourced from PubChem (CID 10840302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).