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

C27H39N4O7+ — CID 66870066

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

1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870066) has the molecular formula C27H39N4O7+ and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 66870066
• Molecular Formula: C27H39N4O7+
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.28
• IUPAC Name: 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
• SMILES: CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2cccc(NC(C)=O)c2C)C(C)(C)C)CCCC1
• InChI: InChI=1S/C27H38N4O7/c1-7-37-20-15-21(33)38-24(20)30-26(36)31(13-8-9-14-31)25(35)22(27(4,5)6)29-23(34)18-11-10-12-19(16(18)2)28-17(3)32/h10-12,20,22,24H,7-9,13-15H2,1-6H3,(H2-,28,29,30,32,34,36)/p+1/t20-,22+,24+/m0/s1
• InChIKey: BZWZKUXSFQQAFM-BGWNEDDSSA-O
• XLogP: 2.62
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-acetamido-2-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-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870066) is 1-[(2S)-2-[(3-acetamido-2-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-[(3-acetamido-2-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-[(3-acetamido-2-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(NC(C)=O)c2C)C(C)(C)C)CCCC1.

What is the InChIKey of 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?

The InChIKey is BZWZKUXSFQQAFM-BGWNEDDSSA-O. The full InChI is InChI=1S/C27H38N4O7/c1-7-37-20-15-21(33)38-24(20)30-26(36)31(13-8-9-14-31)25(35)22(27(4,5)6)29-23(34)18-11-10-12-19(16(18)2)28-17(3)32/h10-12,20,22,24H,7-9,13-15H2,1-6H3,(H2-,28,29,30,32,34,36)/p+1/t20-,22+,24+/m0/s1.

What are the key properties of 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?

1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).