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

C23H31ClN3O6+ — CID 66870077

IUPAC1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C23H30ClN3O6/c1-23(2,3)18(25-19(29)14-9-5-6-10-15(14)24)21(30)27(11-7-8-12-27)22(31)26-20-16(32-4)13-17(28)33-20/h5-6,9-10,16,18,20H,7-8,11-13H2,1-4H3,(H-,25,26,29,31)/p+1/t16-,18+,20+/m0/s1
InChIKeyPXVONGSFPDCOJC-ILZDJORESA-O
MW480.97 g/mol
LogP2.62
Rot. Bonds5

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

1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870077) has the molecular formula C23H31ClN3O6+ and a molecular weight of 480.97 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870077
Molecular FormulaC23H31ClN3O6+
Molecular Weight480.97 g/mol
Exact Mass480.19
IUPAC Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C23H30ClN3O6/c1-23(2,3)18(25-19(29)14-9-5-6-10-15(14)24)21(30)27(11-7-8-12-27)22(31)26-20-16(32-4)13-17(28)33-20/h5-6,9-10,16,18,20H,7-8,11-13H2,1-4H3,(H-,25,26,29,31)/p+1/t16-,18+,20+/m0/s1
InChIKeyPXVONGSFPDCOJC-ILZDJORESA-O
XLogP2.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 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) is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is PXVONGSFPDCOJC-ILZDJORESA-O. The full InChI is InChI=1S/C23H30ClN3O6/c1-23(2,3)18(25-19(29)14-9-5-6-10-15(14)24)21(30)27(11-7-8-12-27)22(31)26-20-16(32-4)13-17(28)33-20/h5-6,9-10,16,18,20H,7-8,11-13H2,1-4H3,(H-,25,26,29,31)/p+1/t16-,18+,20+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 480.97 g/mol, XLogP of 2.62, 5 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]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-methoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).