(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid

C28H29N3O4 — CID 70552988

IUPAC(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-29(18-17-21-11-5-2-6-12-21)26(32)24-25(27(33)34)31(20-23-15-9-4-10-16-23)28(35)30(24)19-22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3,(H,33,34)/t24-,25+/m1/s1
InChIKeyNNRGDOWDLOORIW-RPBOFIJWSA-N
MW471.56 g/mol
LogP3.65
Rot. Bonds9

About (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 70552988) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID70552988
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-29(18-17-21-11-5-2-6-12-21)26(32)24-25(27(33)34)31(20-23-15-9-4-10-16-23)28(35)30(24)19-22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3,(H,33,34)/t24-,25+/m1/s1
InChIKeyNNRGDOWDLOORIW-RPBOFIJWSA-N
XLogP3.65
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 87775753
3-methyl-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782826
(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
CID 25034106
3-amino-N-methyl-N-(2-phenylethyl)cyclobutane-1-carboxamide
CID 115161711
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
N-methyl-5-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
CID 107435243
N-methyl-4-(methylamino)-N-(2-phenylethyl)oxolane-3-carboxamide
CID 66264836
N-methyl-5-oxo-1-(2-phenylethyl)-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 113184178

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 70552988) is (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid is CN(CCc1ccccc1)C(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is NNRGDOWDLOORIW-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-29(18-17-21-11-5-2-6-12-21)26(32)24-25(27(33)34)31(20-23-15-9-4-10-16-23)28(35)30(24)19-22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3,(H,33,34)/t24-,25+/m1/s1.
What are the key properties of (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 70552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).