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

C25H35ClN3O6+ — CID 66870089

IUPAC1-[(2S)-2-[(2-chloro-3-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-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)c2cccc(C)c2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C25H34ClN3O6/c1-6-34-17-14-18(30)35-22(17)28-24(33)29(12-7-8-13-29)23(32)20(25(3,4)5)27-21(31)16-11-9-10-15(2)19(16)26/h9-11,17,20,22H,6-8,12-14H2,1-5H3,(H-,27,28,31,33)/p+1/t17-,20+,22+/m0/s1
InChIKeyPLZBXUCXJUESPT-UCNVEGJOSA-O
MW509.02 g/mol
LogP3.32
Rot. Bonds6

About 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

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 (PubChem CID 66870089) has the molecular formula C25H35ClN3O6+ and a molecular weight of 509.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chloro-3-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870089
Molecular FormulaC25H35ClN3O6+
Molecular Weight509.02 g/mol
Exact Mass508.22
IUPAC Name1-[(2S)-2-[(2-chloro-3-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-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)c2cccc(C)c2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C25H34ClN3O6/c1-6-34-17-14-18(30)35-22(17)28-24(33)29(12-7-8-13-29)23(32)20(25(3,4)5)27-21(31)16-11-9-10-15(2)19(16)26/h9-11,17,20,22H,6-8,12-14H2,1-5H3,(H-,27,28,31,33)/p+1/t17-,20+,22+/m0/s1
InChIKeyPLZBXUCXJUESPT-UCNVEGJOSA-O
XLogP3.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 53.32
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-chloro-3-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2cccc(C)c2Cl)C(C)(C)C)CCCC1.
What is the InChIKey of 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?
The InChIKey is PLZBXUCXJUESPT-UCNVEGJOSA-O. The full InChI is InChI=1S/C25H34ClN3O6/c1-6-34-17-14-18(30)35-22(17)28-24(33)29(12-7-8-13-29)23(32)20(25(3,4)5)27-21(31)16-11-9-10-15(2)19(16)26/h9-11,17,20,22H,6-8,12-14H2,1-5H3,(H-,27,28,31,33)/p+1/t17-,20+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.02 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66870089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).