(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C32H34N4O4 — CID 139527080

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc(C2CCCN2C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C32H34N4O4/c1-22-14-16-23(17-15-22)27-13-8-20-33(27)31(39)36-26-18-19-28(36)29(30(37)38)34(21-26)32(40)35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,26-29H,8,13,18-21H2,1H3,(H,37,38)/t26-,27?,28+,29-/m0/s1
InChIKeyLQIHGDDSYJSHMV-ZNBPAQNLSA-N
MW538.65 g/mol
LogP5.81
Rot. Bonds4

About (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527080) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527080
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc(C2CCCN2C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C32H34N4O4/c1-22-14-16-23(17-15-22)27-13-8-20-33(27)31(39)36-26-18-19-28(36)29(30(37)38)34(21-26)32(40)35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,26-29H,8,13,18-21H2,1H3,(H,37,38)/t26-,27?,28+,29-/m0/s1
InChIKeyLQIHGDDSYJSHMV-ZNBPAQNLSA-N
XLogP5.81
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(2-phenylpyrrole-1-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526592
(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527042
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1,3-oxazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526798
(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526827
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
CID 176933057
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
(2S)-N-(2-bromophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856141
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527080) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is Cc1ccc(C2CCCN2C(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is LQIHGDDSYJSHMV-ZNBPAQNLSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-22-14-16-23(17-15-22)27-13-8-20-33(27)31(39)36-26-18-19-28(36)29(30(37)38)34(21-26)32(40)35(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,26-29H,8,13,18-21H2,1H3,(H,37,38)/t26-,27?,28+,29-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).