(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid

C22H23ClN4O5S — CID 69439131

IUPAC(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H23ClN4O5S/c23-18-9-8-17(33-18)21(30)25-16-12-26(22(31)32)11-15(16)24-20(29)13-4-6-14(7-5-13)27-10-2-1-3-19(27)28/h4-9,15-16H,1-3,10-12H2,(H,24,29)(H,25,30)(H,31,32)/t15-,16+/m0/s1
InChIKeySRAXMRPKKGXYJN-JKSUJKDBSA-N
MW490.97 g/mol
LogP2.81
Rot. Bonds5

About (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid

(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 69439131) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID69439131
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(N[C@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H23ClN4O5S/c23-18-9-8-17(33-18)21(30)25-16-12-26(22(31)32)11-15(16)24-20(29)13-4-6-14(7-5-13)27-10-2-1-3-19(27)28/h4-9,15-16H,1-3,10-12H2,(H,24,29)(H,25,30)(H,31,32)/t15-,16+/m0/s1
InChIKeySRAXMRPKKGXYJN-JKSUJKDBSA-N
XLogP2.81
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-1-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 69437051
5-chloro-N-[4-(hydroxymethyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
CID 18453042
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
N-cyclopropyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18105948
5-chloro-N-[1-(cyclopropanecarbonyl)-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidin-3-yl]thiophene-2-carboxamide
CID 67308477
6-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]thieno[2,3-b]pyridine-2-carboxamide
CID 22240412
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]-3-[2-(2-oxopiperidin-1-yl)ethoxy]propyl]thiophene-2-carboxamide
CID 69438796
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid (CID 69439131) is (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid is O=C(N[C@H]1CN(C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is SRAXMRPKKGXYJN-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c23-18-9-8-17(33-18)21(30)25-16-12-26(22(31)32)11-15(16)24-20(29)13-4-6-14(7-5-13)27-10-2-1-3-19(27)28/h4-9,15-16H,1-3,10-12H2,(H,24,29)(H,25,30)(H,31,32)/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid?
(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 490.97 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69439131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).