(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C44H56N4O3 — CID 10919522

IUPAC(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(CC2CCCCC2)C1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H56N4O3/c49-41(30-44(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38)47-28-15-26-40(47)43(51)48-29-14-25-39(48)42(50)45-31-35-18-13-27-46(33-35)32-34-16-5-1-6-17-34/h2-4,7-12,19-24,34-35,39-40H,1,5-6,13-18,25-33H2,(H,45,50)/t35-,39-,40+/m1/s1
InChIKeyUCBXWLPRAVDTBU-UZNICKRLSA-N
MW688.96 g/mol
LogP6.80
Rot. Bonds11

About (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 10919522) has the molecular formula C44H56N4O3 and a molecular weight of 688.96 g/mol. Its IUPAC name is (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID10919522
Molecular FormulaC44H56N4O3
Molecular Weight688.96 g/mol
Exact Mass688.44
IUPAC Name(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(CC2CCCCC2)C1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H56N4O3/c49-41(30-44(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38)47-28-15-26-40(47)43(51)48-29-14-25-39(48)42(50)45-31-35-18-13-27-46(33-35)32-34-16-5-1-6-17-34/h2-4,7-12,19-24,34-35,39-40H,1,5-6,13-18,25-33H2,(H,45,50)/t35-,39-,40+/m1/s1
InChIKeyUCBXWLPRAVDTBU-UZNICKRLSA-N
XLogP6.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 69100775
(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)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 101212762
N-[2-oxo-2-[[3-oxo-3-[[(3R)-1-propylpiperidin-3-yl]methylamino]propyl]amino]ethyl]-3,3,3-triphenylpropanamide
CID 69101431
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
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322
(2S)-N-(cyclobutylmethyl)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 94447730
(2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide
CID 69101193
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 10919522) is (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NC[C@H]1CCCN(CC2CCCCC2)C1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is UCBXWLPRAVDTBU-UZNICKRLSA-N. The full InChI is InChI=1S/C44H56N4O3/c49-41(30-44(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38)47-28-15-26-40(47)43(51)48-29-14-25-39(48)42(50)45-31-35-18-13-27-46(33-35)32-34-16-5-1-6-17-34/h2-4,7-12,19-24,34-35,39-40H,1,5-6,13-18,25-33H2,(H,45,50)/t35-,39-,40+/m1/s1.
What are the key properties of (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 688.96 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10919522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).