(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

C43H57IN4O4 — CID 69101078

IUPAC(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
SMILESCCC[N+]1(CCC)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-]
InChIInChI=1S/C43H56N4O4.HI/c1-3-25-47(26-4-2)27-15-16-33(32-47)30-44-41(50)38-23-14-24-45(38)42(51)39-28-37(48)31-46(39)40(49)29-43(34-17-8-5-9-18-34,35-19-10-6-11-20-35)36-21-12-7-13-22-36;/h5-13,17-22,33,37-39,48H,3-4,14-16,23-32H2,1-2H3;1H/t33-,37+,38+,39-;/m0./s1
InChIKeyLRIPSZSKBBJDDZ-UJCMNTELSA-N
MW820.86 g/mol
LogP2.53
Rot. Bonds13

About (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

(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 (PubChem CID 69101078) has the molecular formula C43H57IN4O4 and a molecular weight of 820.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69101078
Molecular FormulaC43H57IN4O4
Molecular Weight820.86 g/mol
Exact Mass820.34
IUPAC Name(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
SMILESCCC[N+]1(CCC)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-]
InChIInChI=1S/C43H56N4O4.HI/c1-3-25-47(26-4-2)27-15-16-33(32-47)30-44-41(50)38-23-14-24-45(38)42(51)39-28-37(48)31-46(39)40(49)29-43(34-17-8-5-9-18-34,35-19-10-6-11-20-35)36-21-12-7-13-22-36;/h5-13,17-22,33,37-39,48H,3-4,14-16,23-32H2,1-2H3;1H/t33-,37+,38+,39-;/m0./s1
InChIKeyLRIPSZSKBBJDDZ-UJCMNTELSA-N
XLogP2.53
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.86
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-dimethylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 69101450
(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 10919522
(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
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)-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
N-[2-oxo-2-[[3-oxo-3-[[(3R)-1-propylpiperidin-3-yl]methylamino]propyl]amino]ethyl]-3,3,3-triphenylpropanamide
CID 69101431
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
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-dipropylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide iodide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[N+]1(CCC)CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.[I-].
What is the InChIKey of (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?
The InChIKey is LRIPSZSKBBJDDZ-UJCMNTELSA-N. The full InChI is InChI=1S/C43H56N4O4.HI/c1-3-25-47(26-4-2)27-15-16-33(32-47)30-44-41(50)38-23-14-24-45(38)42(51)39-28-37(48)31-46(39)40(49)29-43(34-17-8-5-9-18-34,35-19-10-6-11-20-35)36-21-12-7-13-22-36;/h5-13,17-22,33,37-39,48H,3-4,14-16,23-32H2,1-2H3;1H/t33-,37+,38+,39-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 820.86 g/mol, XLogP of 2.53, 13 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-dipropylpiperidin-1-ium-3-yl]methyl]-1-[(2S,4R)-4-hydroxy-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide iodide is sourced from PubChem (CID 69101078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).