(2R,4S)-2-benzyl-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

C39H42N2O4 — CID 5482397

IUPAC(2R,4S)-2-benzyl-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](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1
InChIKeyJMCYOVXEMFWTCO-YSBXLBHBSA-N
MW602.78 g/mol
LogP5.07
Rot. Bonds12

About (2R,4S)-2-benzyl-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-benzyl-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 5482397) has the molecular formula C39H42N2O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-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-benzyl-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 CID5482397
Molecular FormulaC39H42N2O4
Molecular Weight602.78 g/mol
Exact Mass602.31
IUPAC Name(2R,4S)-2-benzyl-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](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1
InChIKeyJMCYOVXEMFWTCO-YSBXLBHBSA-N
XLogP5.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-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-benzyl-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 5482397) is (2R,4S)-2-benzyl-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-benzyl-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-benzyl-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](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,4S)-2-benzyl-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 JMCYOVXEMFWTCO-YSBXLBHBSA-N. The full InChI is InChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-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-benzyl-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 602.78 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-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 5482397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).