(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide

C38H38N4O6 — CID 51035635

IUPAC(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)C3)cc2)cc1)[C@@H]1CCN(C(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C38H38N4O6/c43-33(27-7-3-1-4-8-27)37(47)41-21-19-29(23-41)35(45)39-31-15-11-25(12-16-31)26-13-17-32(18-14-26)40-36(46)30-20-22-42(24-30)38(48)34(44)28-9-5-2-6-10-28/h1-18,29-30,33-34,43-44H,19-24H2,(H,39,45)(H,40,46)/t29-,30+,33-,34+
InChIKeyJVJFYIOACMIVJO-JSUIZOTQSA-N
MW646.74 g/mol
LogP4.39
Rot. Bonds9

About (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide

(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 51035635) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID51035635
Molecular FormulaC38H38N4O6
Molecular Weight646.74 g/mol
Exact Mass646.28
IUPAC Name(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)C3)cc2)cc1)[C@@H]1CCN(C(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C38H38N4O6/c43-33(27-7-3-1-4-8-27)37(47)41-21-19-29(23-41)35(45)39-31-15-11-25(12-16-31)26-13-17-32(18-14-26)40-36(46)30-20-22-42(24-30)38(48)34(44)28-9-5-2-6-10-28/h1-18,29-30,33-34,43-44H,19-24H2,(H,39,45)(H,40,46)/t29-,30+,33-,34+
InChIKeyJVJFYIOACMIVJO-JSUIZOTQSA-N
XLogP4.39
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.74
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclopropanecarbonyl)-N-(4-phenylphenyl)piperidine-4-carboxamide
CID 51155668
methyl N-[(2S,3S)-3-hydroxy-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2R,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51038147
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185408
1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46653762
1-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-N-phenylpiperidine-4-carboxamide
CID 9134665
1-[(2R)-2-aminopropanoyl]-N-phenylpiperidine-3-carboxamide
CID 119275697
methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 51036263
1-[1-(2,2-diphenylacetyl)piperidin-4-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46171987
(3R)-1-[(2S)-2-methoxy-2-phenylacetyl]-N-[4-[4-[2-[(2S)-1-[(2S)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51037265

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide (CID 51035635) is (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)C3)cc2)cc1)[C@@H]1CCN(C(=O)[C@H](O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JVJFYIOACMIVJO-JSUIZOTQSA-N. The full InChI is InChI=1S/C38H38N4O6/c43-33(27-7-3-1-4-8-27)37(47)41-21-19-29(23-41)35(45)39-31-15-11-25(12-16-31)26-13-17-32(18-14-26)40-36(46)30-20-22-42(24-30)38(48)34(44)28-9-5-2-6-10-28/h1-18,29-30,33-34,43-44H,19-24H2,(H,39,45)(H,40,46)/t29-,30+,33-,34+.
What are the key properties of (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 646.74 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51035635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).