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

C25H35ClN3O6+ — CID 66870004

IUPAC1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-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)C)CCCCC1
InChIInChI=1S/C25H34ClN3O6/c1-5-34-18-15-19(30)35-22(18)28-24(33)29(13-9-6-10-14-29)23(32)20(25(2,3)4)27-21(31)16-11-7-8-12-17(16)26/h7-8,11-12,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H-,27,28,31,33)/p+1/t18-,20+,22+/m0/s1
InChIKeyNRDZDSLGAIMBTG-CZTZKLFOSA-O
MW509.02 g/mol
LogP3.40
Rot. Bonds6

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

1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide (PubChem CID 66870004) has the molecular formula C25H35ClN3O6+ and a molecular weight of 509.02 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide
PubChem CID66870004
Molecular FormulaC25H35ClN3O6+
Molecular Weight509.02 g/mol
Exact Mass508.22
IUPAC Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-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)C)CCCCC1
InChIInChI=1S/C25H34ClN3O6/c1-5-34-18-15-19(30)35-22(18)28-24(33)29(13-9-6-10-14-29)23(32)20(25(2,3)4)27-21(31)16-11-7-8-12-17(16)26/h7-8,11-12,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H-,27,28,31,33)/p+1/t18-,20+,22+/m0/s1
InChIKeyNRDZDSLGAIMBTG-CZTZKLFOSA-O
XLogP3.40
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 ≤ 53.40
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-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide?
The IUPAC name of 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) is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-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)C)CCCCC1.
What is the InChIKey of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide?
The InChIKey is NRDZDSLGAIMBTG-CZTZKLFOSA-O. The full InChI is InChI=1S/C25H34ClN3O6/c1-5-34-18-15-19(30)35-22(18)28-24(33)29(13-9-6-10-14-29)23(32)20(25(2,3)4)27-21(31)16-11-7-8-12-17(16)26/h7-8,11-12,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H-,27,28,31,33)/p+1/t18-,20+,22+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide?
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide has a molecular weight of 509.02 g/mol, XLogP of 3.40, 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-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]piperidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).