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

C26H37ClN3O6+ — CID 66870019

IUPAC1-[(2S)-2-[(2-chloro-3-ethylbenzoyl)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(CC)c2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C26H36ClN3O6/c1-6-16-11-10-12-17(20(16)27)22(32)28-21(26(3,4)5)24(33)30(13-8-9-14-30)25(34)29-23-18(35-7-2)15-19(31)36-23/h10-12,18,21,23H,6-9,13-15H2,1-5H3,(H-,28,29,32,34)/p+1/t18-,21+,23+/m0/s1
InChIKeyXGDPUBJPWDWGJZ-QTGUNEKASA-O
MW523.05 g/mol
LogP3.57
Rot. Bonds7

About 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

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 (PubChem CID 66870019) has the molecular formula C26H37ClN3O6+ and a molecular weight of 523.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chloro-3-ethylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870019
Molecular FormulaC26H37ClN3O6+
Molecular Weight523.05 g/mol
Exact Mass522.24
IUPAC Name1-[(2S)-2-[(2-chloro-3-ethylbenzoyl)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(CC)c2Cl)C(C)(C)C)CCCC1
InChIInChI=1S/C26H36ClN3O6/c1-6-16-11-10-12-17(20(16)27)22(32)28-21(26(3,4)5)24(33)30(13-8-9-14-30)25(34)29-23-18(35-7-2)15-19(31)36-23/h10-12,18,21,23H,6-9,13-15H2,1-5H3,(H-,28,29,32,34)/p+1/t18-,21+,23+/m0/s1
InChIKeyXGDPUBJPWDWGJZ-QTGUNEKASA-O
XLogP3.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.05
LogP ≤ 53.57
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-ethylbenzoyl)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-ethylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870019) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2cccc(CC)c2Cl)C(C)(C)C)CCCC1.
What is the InChIKey of 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?
The InChIKey is XGDPUBJPWDWGJZ-QTGUNEKASA-O. The full InChI is InChI=1S/C26H36ClN3O6/c1-6-16-11-10-12-17(20(16)27)22(32)28-21(26(3,4)5)24(33)30(13-8-9-14-30)25(34)29-23-18(35-7-2)15-19(31)36-23/h10-12,18,21,23H,6-9,13-15H2,1-5H3,(H-,28,29,32,34)/p+1/t18-,21+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.05 g/mol, XLogP of 3.57, 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-chloro-3-ethylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).