(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

C29H38N2O3 — CID 5327218

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C29H38N2O3/c32-27-25(17-21-9-3-1-4-10-21)30(19-23-13-7-8-14-23)29(34)31(20-24-15-16-24)26(28(27)33)18-22-11-5-2-6-12-22/h1-6,9-12,23-28,32-33H,7-8,13-20H2/t25-,26-,27+,28+/m1/s1
InChIKeyZVCYAYFZGSWKCW-VIJSPRBVSA-N
MW462.63 g/mol
LogP4.27
Rot. Bonds8

About (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 5327218) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID5327218
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C29H38N2O3/c32-27-25(17-21-9-3-1-4-10-21)30(19-23-13-7-8-14-23)29(34)31(20-24-15-16-24)26(28(27)33)18-22-11-5-2-6-12-22/h1-6,9-12,23-28,32-33H,7-8,13-20H2/t25-,26-,27+,28+/m1/s1
InChIKeyZVCYAYFZGSWKCW-VIJSPRBVSA-N
XLogP4.27
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one with MolForge

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Related Compounds

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
CID 5327284
3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 5327563
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
CID 5327283
(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327195
(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one
CID 22877036
5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile
CID 5327250
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
CID 5327226
(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one
CID 10552747
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
(3R,4S)-4-benzyl-1-cyclohexyl-3-hydroxyazetidin-2-one
CID 166439426
6-benzyl-2,3-dihydroxycyclodecan-1-one
CID 22319895

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one (CID 5327218) is (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one is O=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is ZVCYAYFZGSWKCW-VIJSPRBVSA-N. The full InChI is InChI=1S/C29H38N2O3/c32-27-25(17-21-9-3-1-4-10-21)30(19-23-13-7-8-14-23)29(34)31(20-24-15-16-24)26(28(27)33)18-22-11-5-2-6-12-22/h1-6,9-12,23-28,32-33H,7-8,13-20H2/t25-,26-,27+,28+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 462.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 5327218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).