1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C24H33ClN3O6+ — CID 66870012

IUPAC1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)O[C@H]1CC(=O)O[C@@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C24H32ClN3O6/c1-14(2)20(26-21(30)16-9-5-6-10-17(16)25)23(31)28(11-7-8-12-28)24(32)27-22-18(33-15(3)4)13-19(29)34-22/h5-6,9-10,14-15,18,20,22H,7-8,11-13H2,1-4H3,(H-,26,27,30,32)/p+1/t18-,20-,22-/m0/s1
InChIKeyLOSYJDKVIQALNB-VCOUNFBDSA-O
MW495.00 g/mol
LogP3.01
Rot. Bonds7

About 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870012) has the molecular formula C24H33ClN3O6+ and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870012
Molecular FormulaC24H33ClN3O6+
Molecular Weight495.00 g/mol
Exact Mass494.21
IUPAC Name1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)O[C@H]1CC(=O)O[C@@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1
InChIInChI=1S/C24H32ClN3O6/c1-14(2)20(26-21(30)16-9-5-6-10-17(16)25)23(31)28(11-7-8-12-28)24(32)27-22-18(33-15(3)4)13-19(29)34-22/h5-6,9-10,14-15,18,20,22H,7-8,11-13H2,1-4H3,(H-,26,27,30,32)/p+1/t18-,20-,22-/m0/s1
InChIKeyLOSYJDKVIQALNB-VCOUNFBDSA-O
XLogP3.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.01
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-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870012) is 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CC(C)O[C@H]1CC(=O)O[C@@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is LOSYJDKVIQALNB-VCOUNFBDSA-O. The full InChI is InChI=1S/C24H32ClN3O6/c1-14(2)20(26-21(30)16-9-5-6-10-17(16)25)23(31)28(11-7-8-12-28)24(32)27-22-18(33-15(3)4)13-19(29)34-22/h5-6,9-10,14-15,18,20,22H,7-8,11-13H2,1-4H3,(H-,26,27,30,32)/p+1/t18-,20-,22-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 3.01, 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-chlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2S,3S)-5-oxo-3-propan-2-yloxyoxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).