3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide

C36H38N4O5 — CID 102317126

IUPAC3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2C(=O)N(c3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C36H38N4O5/c1-37-34(43)27-16-9-15-26(19-27)23-39-30(20-24-11-5-3-6-12-24)32(41)33(42)31(21-25-13-7-4-8-14-25)40(36(39)45)29-18-10-17-28(22-29)35(44)38-2/h3-19,22,30-33,41-42H,20-21,23H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32+,33+/m1/s1
InChIKeyKDYXSYARGHCYPP-FYZVQMPESA-N
MW606.72 g/mol
LogP3.79
Rot. Bonds9

About 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide

3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide (PubChem CID 102317126) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
PubChem CID102317126
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CN2C(=O)N(c3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C36H38N4O5/c1-37-34(43)27-16-9-15-26(19-27)23-39-30(20-24-11-5-3-6-12-24)32(41)33(42)31(21-25-13-7-4-8-14-25)40(36(39)45)29-18-10-17-28(22-29)35(44)38-2/h3-19,22,30-33,41-42H,20-21,23H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32+,33+/m1/s1
InChIKeyKDYXSYARGHCYPP-FYZVQMPESA-N
XLogP3.79
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
3-[[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide
CID 46936570
3-[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoyl]amino]propylphosphonic acid
CID 16729992
3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
CID 10652859
3-ethyl-N-methylbenzamide
CID 59115297
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
3-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]benzoic acid
CID 70930697
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
CID 5327283
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
CID 10256533
N-methyl-3-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzamide
CID 75391007
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
CID 89111659

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide (CID 102317126) is 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CN2C(=O)N(c3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide?
The InChIKey is KDYXSYARGHCYPP-FYZVQMPESA-N. The full InChI is InChI=1S/C36H38N4O5/c1-37-34(43)27-16-9-15-26(19-27)23-39-30(20-24-11-5-3-6-12-24)32(41)33(42)31(21-25-13-7-4-8-14-25)40(36(39)45)29-18-10-17-28(22-29)35(44)38-2/h3-19,22,30-33,41-42H,20-21,23H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32+,33+/m1/s1.
What are the key properties of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide?
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide has a molecular weight of 606.72 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 102317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).