(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C46H48N2O4 — CID 23644610

IUPAC(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccc(Cc2ccccc2)cc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C46H48N2O4/c49-41(31-48-40(27-34-16-8-3-9-17-34)28-39(46(48)52)26-33-14-6-2-7-15-33)29-38(45(51)47-44-42-19-11-10-18-37(42)30-43(44)50)25-36-22-20-35(21-23-36)24-32-12-4-1-5-13-32/h1-23,38-41,43-44,49-50H,24-31H2,(H,47,51)/t38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyIVNAENYCBHJUAM-DSGWVAJWSA-N
MW692.90 g/mol
LogP6.66
Rot. Bonds14

About (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 23644610) has the molecular formula C46H48N2O4 and a molecular weight of 692.90 g/mol. Its IUPAC name is (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID23644610
Molecular FormulaC46H48N2O4
Molecular Weight692.90 g/mol
Exact Mass692.36
IUPAC Name(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccc(Cc2ccccc2)cc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C46H48N2O4/c49-41(31-48-40(27-34-16-8-3-9-17-34)28-39(46(48)52)26-33-14-6-2-7-15-33)29-38(45(51)47-44-42-19-11-10-18-37(42)30-43(44)50)25-36-22-20-35(21-23-36)24-32-12-4-1-5-13-32/h1-23,38-41,43-44,49-50H,24-31H2,(H,47,51)/t38-,39+,40+,41+,43-,44+/m1/s1
InChIKeyIVNAENYCBHJUAM-DSGWVAJWSA-N
XLogP6.66
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 23644610) is (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccc(Cc2ccccc2)cc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is IVNAENYCBHJUAM-DSGWVAJWSA-N. The full InChI is InChI=1S/C46H48N2O4/c49-41(31-48-40(27-34-16-8-3-9-17-34)28-39(46(48)52)26-33-14-6-2-7-15-33)29-38(45(51)47-44-42-19-11-10-18-37(42)30-43(44)50)25-36-22-20-35(21-23-36)24-32-12-4-1-5-13-32/h1-23,38-41,43-44,49-50H,24-31H2,(H,47,51)/t38-,39+,40+,41+,43-,44+/m1/s1.
What are the key properties of (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 692.90 g/mol, XLogP of 6.66, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 23644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).