(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

C29H28F2N4O4 — CID 139448769

IUPAC(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N2CCC[C@@H]2c2cc(F)ccc2F)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28F2N4O4/c30-20-13-14-24(31)23(18-20)25-12-7-15-33(25)28(38)32-16-17-34(26(19-32)27(36)37)29(39)35(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,18,25-26H,7,12,15-17,19H2,(H,36,37)/t25-,26+/m1/s1
InChIKeyUTYYTMNPQPUHRW-FTJBHMTQSA-N
MW534.56 g/mol
LogP5.25
Rot. Bonds4

About (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 139448769) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID139448769
Molecular FormulaC29H28F2N4O4
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N2CCC[C@@H]2c2cc(F)ccc2F)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28F2N4O4/c30-20-13-14-24(31)23(18-20)25-12-7-15-33(25)28(38)32-16-17-34(26(19-32)27(36)37)29(39)35(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,18,25-26H,7,12,15-17,19H2,(H,36,37)/t25-,26+/m1/s1
InChIKeyUTYYTMNPQPUHRW-FTJBHMTQSA-N
XLogP5.25
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448722
2-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(naphthalen-1-ylmethyl)-2-oxoacetamide
CID 167890494
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
CID 134279699
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-c]pyrimidine-3-carboxylic acid
CID 146257068
4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 18965173
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (CID 139448769) is (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N2CCC[C@@H]2c2cc(F)ccc2F)CCN1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is UTYYTMNPQPUHRW-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c30-20-13-14-24(31)23(18-20)25-12-7-15-33(25)28(38)32-16-17-34(26(19-32)27(36)37)29(39)35(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,18,25-26H,7,12,15-17,19H2,(H,36,37)/t25-,26+/m1/s1.
What are the key properties of (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
(2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).