1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C23H31ClN3O6+ — CID 66870076

IUPAC1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C23H30ClN3O6/c1-4-32-17-13-18(28)33-21(17)26-23(31)27(11-7-8-12-27)22(30)19(14(2)3)25-20(29)15-9-5-6-10-16(15)24/h5-6,9-10,14,17,19,21H,4,7-8,11-13H2,1-3H3,(H-,25,26,29,31)/p+1/t17-,19-,21+/m0/s1
InChIKeyZFIZBZZQFOGBBZ-HFSMHLIXSA-O
MW480.97 g/mol
LogP2.62
Rot. Bonds7

About 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870076) has the molecular formula C23H31ClN3O6+ and a molecular weight of 480.97 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870076
Molecular FormulaC23H31ClN3O6+
Molecular Weight480.97 g/mol
Exact Mass480.19
IUPAC Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C23H30ClN3O6/c1-4-32-17-13-18(28)33-21(17)26-23(31)27(11-7-8-12-27)22(30)19(14(2)3)25-20(29)15-9-5-6-10-16(15)24/h5-6,9-10,14,17,19,21H,4,7-8,11-13H2,1-3H3,(H-,25,26,29,31)/p+1/t17-,19-,21+/m0/s1
InChIKeyZFIZBZZQFOGBBZ-HFSMHLIXSA-O
XLogP2.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531917
8-(2-Chlorobenzoyl)-2-methyl-4-(oxolan-2-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 91633683
1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870171
1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870403
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide
CID 66870004
1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870010
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870012
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870017
1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870018
1-[(2S)-2-[(2-chloro-3-ethylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870019
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870077
1-[(2S)-2-[(2-chloro-3-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
CID 66870089

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870076) is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is ZFIZBZZQFOGBBZ-HFSMHLIXSA-O. The full InChI is InChI=1S/C23H30ClN3O6/c1-4-32-17-13-18(28)33-21(17)26-23(31)27(11-7-8-12-27)22(30)19(14(2)3)25-20(29)15-9-5-6-10-16(15)24/h5-6,9-10,14,17,19,21H,4,7-8,11-13H2,1-3H3,(H-,25,26,29,31)/p+1/t17-,19-,21+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 480.97 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).