(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C34H48ClN4O3+ — CID 87220379

IUPAC(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)c2ccc(C)cc2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H47ClN4O3/c1-22-10-16-25(17-11-22)38(32(42)33(2,3)4)26-18-29(30(40)36-8)39(9,21-26)31(41)28-20-37(34(5,6)7)19-27(28)23-12-14-24(35)15-13-23/h10-17,26-29H,18-21H2,1-9H3/p+1/t26-,27-,28+,29-,39?/m0/s1
InChIKeyPGTLFAMZJFRTGQ-BRYRTGGZSA-O
MW596.24 g/mol
LogP5.40
Rot. Bonds5

About (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87220379) has the molecular formula C34H48ClN4O3+ and a molecular weight of 596.24 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
PubChem CID87220379
Molecular FormulaC34H48ClN4O3+
Molecular Weight596.24 g/mol
Exact Mass595.34
IUPAC Name(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)c2ccc(C)cc2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H47ClN4O3/c1-22-10-16-25(17-11-22)38(32(42)33(2,3)4)26-18-29(30(40)36-8)39(9,21-26)31(41)28-20-37(34(5,6)7)19-27(28)23-12-14-24(35)15-13-23/h10-17,26-29H,18-21H2,1-9H3/p+1/t26-,27-,28+,29-,39?/m0/s1
InChIKeyPGTLFAMZJFRTGQ-BRYRTGGZSA-O
XLogP5.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.24
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87220379) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)c2ccc(C)cc2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is PGTLFAMZJFRTGQ-BRYRTGGZSA-O. The full InChI is InChI=1S/C34H47ClN4O3/c1-22-10-16-25(17-11-22)38(32(42)33(2,3)4)26-18-29(30(40)36-8)39(9,21-26)31(41)28-20-37(34(5,6)7)19-27(28)23-12-14-24(35)15-13-23/h10-17,26-29H,18-21H2,1-9H3/p+1/t26-,27-,28+,29-,39?/m0/s1.
What are the key properties of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 596.24 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[N-(2,2-dimethylpropanoyl)-4-methylanilino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87220379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).