(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C36H42N4O4 — CID 101212762

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N4O4/c41-30-22-32(34(43)39-21-11-19-31(39)33(42)38-24-26-12-10-20-37-23-26)40(25-30)35(44)36(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-9,13-18,26,30-32,37,41H,10-12,19-25H2,(H,38,42)/t26-,30+,31+,32-/m0/s1
InChIKeyCCMFPBWZDLDYJZ-JKMQSFIGSA-N
MW594.76 g/mol
LogP3.09
Rot. Bonds8

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

(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 101212762) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID101212762
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N4O4/c41-30-22-32(34(43)39-21-11-19-31(39)33(42)38-24-26-12-10-20-37-23-26)40(25-30)35(44)36(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-9,13-18,26,30-32,37,41H,10-12,19-25H2,(H,38,42)/t26-,30+,31+,32-/m0/s1
InChIKeyCCMFPBWZDLDYJZ-JKMQSFIGSA-N
XLogP3.09
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(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-(2-phenylacetyl)-N-(2-piperidin-3-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119557113
(2R)-N-(piperidin-4-ylmethyl)-1-[(2S)-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 69100775
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
2-ethyl-2-phenyl-N-(piperidin-3-ylmethyl)butanamide
CID 119461637
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
1-butylsulfonyl-N-(piperidin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 119460608
(2S)-N-(cyclobutylmethyl)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 94447730

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CCMFPBWZDLDYJZ-JKMQSFIGSA-N. The full InChI is InChI=1S/C36H42N4O4/c41-30-22-32(34(43)39-21-11-19-31(39)33(42)38-24-26-12-10-20-37-23-26)40(25-30)35(44)36(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-9,13-18,26,30-32,37,41H,10-12,19-25H2,(H,38,42)/t26-,30+,31+,32-/m0/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 594.76 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-1-(2,2,2-triphenylacetyl)pyrrolidine-2-carbonyl]-N-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101212762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).