(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid

C32H28N2O4 — CID 162415330

IUPAC(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C(=O)O)N(C(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C32H28N2O4/c1-21-13-17-25(18-14-21)30(35)33-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)34(29(33)32(37)38)31(36)26-19-15-22(2)16-20-26/h3-20,27-29H,1-2H3,(H,37,38)/t27-,28-/m0/s1
InChIKeyCIXIBSYWCUYTSV-NSOVKSMOSA-N
MW504.59 g/mol
LogP5.79
Rot. Bonds5

About (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid

(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid (PubChem CID 162415330) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid
PubChem CID162415330
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C(=O)O)N(C(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C32H28N2O4/c1-21-13-17-25(18-14-21)30(35)33-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)34(29(33)32(37)38)31(36)26-19-15-22(2)16-20-26/h3-20,27-29H,1-2H3,(H,37,38)/t27-,28-/m0/s1
InChIKeyCIXIBSYWCUYTSV-NSOVKSMOSA-N
XLogP5.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid?
The IUPAC name of (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid (CID 162415330) is (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid.
What is the SMILES notation for (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid?
The canonical SMILES for (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid is Cc1ccc(C(=O)N2C(C(=O)O)N(C(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid?
The InChIKey is CIXIBSYWCUYTSV-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-21-13-17-25(18-14-21)30(35)33-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)34(29(33)32(37)38)31(36)26-19-15-22(2)16-20-26/h3-20,27-29H,1-2H3,(H,37,38)/t27-,28-/m0/s1.
What are the key properties of (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid?
(4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid has a molecular weight of 504.59 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-bis(4-methylbenzoyl)-4,5-diphenylimidazolidine-2-carboxylic acid is sourced from PubChem (CID 162415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).