(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C39H49N4O4+ — CID 69101450

IUPAC(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[N+]1(C)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C39H48N4O4/c1-43(2)23-13-14-29(28-43)26-40-37(46)34-21-12-22-41(34)38(47)35-24-33(44)27-42(35)36(45)25-39(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-11,15-20,29,33-35,44H,12-14,21-28H2,1-2H3/p+1/t29-,33+,34+,35-/m0/s1
InChIKeyDKWQQIYGTWJWHB-TVFWYFBISA-O
MW637.85 g/mol
LogP3.97
Rot. Bonds9

About (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 69101450) has the molecular formula C39H49N4O4+ and a molecular weight of 637.85 g/mol. Its IUPAC name is (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID69101450
Molecular FormulaC39H49N4O4+
Molecular Weight637.85 g/mol
Exact Mass637.37
IUPAC Name(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[N+]1(C)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C39H48N4O4/c1-43(2)23-13-14-29(28-43)26-40-37(46)34-21-12-22-41(34)38(47)35-24-33(44)27-42(35)36(45)25-39(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-11,15-20,29,33-35,44H,12-14,21-28H2,1-2H3/p+1/t29-,33+,34+,35-/m0/s1
InChIKeyDKWQQIYGTWJWHB-TVFWYFBISA-O
XLogP3.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[(3S)-1,1-dipropylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide iodide
CID 69101078
(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 10919522
1-[4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[(1-methylpiperidin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 175896148
(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 101212762
(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 69100775
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
1-[1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 139211128
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2S)-N-(cyclobutylmethyl)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 94447730
(2S,4R)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175819948
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 69101450) is (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[N+]1(C)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is DKWQQIYGTWJWHB-TVFWYFBISA-O. The full InChI is InChI=1S/C39H48N4O4/c1-43(2)23-13-14-29(28-43)26-40-37(46)34-21-12-22-41(34)38(47)35-24-33(44)27-42(35)36(45)25-39(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-11,15-20,29,33-35,44H,12-14,21-28H2,1-2H3/p+1/t29-,33+,34+,35-/m0/s1.
What are the key properties of (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 637.85 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3S)-1,1-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69101450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).