(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide

C21H26ClFN4O6 — CID 59043856

IUPAC(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30)/t10-,12-,15-,16?,21+/m0/s1
InChIKeyNSQHIXWMZZSQCE-RXCXJKQHSA-N
MW484.91 g/mol
LogP0.77
Rot. Bonds7

About (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide

(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 59043856) has the molecular formula C21H26ClFN4O6 and a molecular weight of 484.91 g/mol. Its IUPAC name is (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID59043856
Molecular FormulaC21H26ClFN4O6
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Name(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30)/t10-,12-,15-,16?,21+/m0/s1
InChIKeyNSQHIXWMZZSQCE-RXCXJKQHSA-N
XLogP0.77
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

VX 765
CID 11398092
Vrt 043198
CID 11443029
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 16215350
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 73265309
(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid ethyl ester
CID 44620944
ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid
CID 56643204
L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methylvalyl-N-(2-ethoxytetrahydro-5-oxo-3-furanyl)-
CID 9892498
N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2S,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide
CID 59772309
3-[[1-[2-[(4-Acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623657
3-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623686
1-[2-[(4-Amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 18623707
Tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 18623752

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 59043856) is (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NSQHIXWMZZSQCE-RXCXJKQHSA-N. The full InChI is InChI=1S/C21H26ClFN4O6/c1-3-32-21-15(8-17(28)33-21)26-19(30)16-7-12(23)9-27(16)20(31)10(2)25-18(29)11-4-5-14(24)13(22)6-11/h4-6,10,12,15-16,21H,3,7-9,24H2,1-2H3,(H,25,29)(H,26,30)/t10-,12-,15-,16?,21+/m0/s1.
What are the key properties of (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 484.91 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 59043856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).