(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C23H29NO6 — CID 146697733

IUPAC(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CCCC1
InChIInChI=1S/C23H29NO6/c25-19(23(15-20(26)27)10-4-5-11-23)14-17(13-16-7-2-1-3-8-16)21(28)24-12-6-9-18(24)22(29)30/h1-3,7-8,17-18H,4-6,9-15H2,(H,26,27)(H,29,30)/t17-,18+/m1/s1
InChIKeyQPZKRLAGKHMUKC-MSOLQXFVSA-N
MW415.49 g/mol
LogP2.92
Rot. Bonds9

About (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 146697733) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID146697733
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CCCC1
InChIInChI=1S/C23H29NO6/c25-19(23(15-20(26)27)10-4-5-11-23)14-17(13-16-7-2-1-3-8-16)21(28)24-12-6-9-18(24)22(29)30/h1-3,7-8,17-18H,4-6,9-15H2,(H,26,27)(H,29,30)/t17-,18+/m1/s1
InChIKeyQPZKRLAGKHMUKC-MSOLQXFVSA-N
XLogP2.92
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 175728045
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22697875

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 146697733) is (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(O)CC1(C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QPZKRLAGKHMUKC-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29NO6/c25-19(23(15-20(26)27)10-4-5-11-23)14-17(13-16-7-2-1-3-8-16)21(28)24-12-6-9-18(24)22(29)30/h1-3,7-8,17-18H,4-6,9-15H2,(H,26,27)(H,29,30)/t17-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-benzyl-4-[1-(carboxymethyl)cyclopentyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146697733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).