(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide

C39H46N2O3S — CID 102420431

IUPAC(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(CCSCc3ccccc3)cc2)CN1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46N2O3S/c1-29(2)24-37(39(43,33-14-8-4-9-15-33)34-16-10-5-11-17-34)41-38(42)36-25-35(26-40-36)44-27-31-20-18-30(19-21-31)22-23-45-28-32-12-6-3-7-13-32/h3-21,29,35-37,40,43H,22-28H2,1-2H3,(H,41,42)/t35-,36+,37+/m1/s1
InChIKeyYOFWSKHRKYOZFM-BOALQFNTSA-N
MW622.88 g/mol
LogP6.88
Rot. Bonds15

About (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102420431) has the molecular formula C39H46N2O3S and a molecular weight of 622.88 g/mol. Its IUPAC name is (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102420431
Molecular FormulaC39H46N2O3S
Molecular Weight622.88 g/mol
Exact Mass622.32
IUPAC Name(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(CCSCc3ccccc3)cc2)CN1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46N2O3S/c1-29(2)24-37(39(43,33-14-8-4-9-15-33)34-16-10-5-11-17-34)41-38(42)36-25-35(26-40-36)44-27-31-20-18-30(19-21-31)22-23-45-28-32-12-6-3-7-13-32/h3-21,29,35-37,40,43H,22-28H2,1-2H3,(H,41,42)/t35-,36+,37+/m1/s1
InChIKeyYOFWSKHRKYOZFM-BOALQFNTSA-N
XLogP6.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(2R)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
CID 25171258
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
CID 149221455
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
4-hydroxy-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 61254438
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
4-methoxy-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 61214153
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
4-hydroxy-N-(1-phenylmethoxypropan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119804053
benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 67852706
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide (CID 102420431) is (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(CCSCc3ccccc3)cc2)CN1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YOFWSKHRKYOZFM-BOALQFNTSA-N. The full InChI is InChI=1S/C39H46N2O3S/c1-29(2)24-37(39(43,33-14-8-4-9-15-33)34-16-10-5-11-17-34)41-38(42)36-25-35(26-40-36)44-27-31-20-18-30(19-21-31)22-23-45-28-32-12-6-3-7-13-32/h3-21,29,35-37,40,43H,22-28H2,1-2H3,(H,41,42)/t35-,36+,37+/m1/s1.
What are the key properties of (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 622.88 g/mol, XLogP of 6.88, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).