N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide

C25H30N2O6 — CID 10837431

IUPACN-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide
SMILESO=C(N[C@@H]1CCO[C@H](C[C@@H]2OCC[C@H](NC(=O)c3ccccc3)CO2)OC1)c1ccccc1
InChIInChI=1S/C25H30N2O6/c28-24(18-7-3-1-4-8-18)26-20-11-13-30-22(32-16-20)15-23-31-14-12-21(17-33-23)27-25(29)19-9-5-2-6-10-19/h1-10,20-23H,11-17H2,(H,26,28)(H,27,29)/t20-,21+,22+,23-
InChIKeyJKLKWRYDIUKVFZ-ZCQNZVIGSA-N
MW454.52 g/mol
LogP2.50
Rot. Bonds6

About N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide

N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide (PubChem CID 10837431) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide
PubChem CID10837431
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC NameN-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide
SMILESO=C(N[C@@H]1CCO[C@H](C[C@@H]2OCC[C@H](NC(=O)c3ccccc3)CO2)OC1)c1ccccc1
InChIInChI=1S/C25H30N2O6/c28-24(18-7-3-1-4-8-18)26-20-11-13-30-22(32-16-20)15-23-31-14-12-21(17-33-23)27-25(29)19-9-5-2-6-10-19/h1-10,20-23H,11-17H2,(H,26,28)(H,27,29)/t20-,21+,22+,23-
InChIKeyJKLKWRYDIUKVFZ-ZCQNZVIGSA-N
XLogP2.50
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide 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

N-[(3S,5R)-5-prop-2-enyloxolan-3-yl]benzamide
CID 14954535
N-(oxan-2-yl)benzamide
CID 3717262
N-[2-(1,3-dioxolan-2-yl)ethyl]benzamide
CID 14952151
N-[2-[(E)-2-phenylethenyl]-1,3-dioxan-5-yl]benzamide
CID 11312900
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
4-hydroxy-N-(oxolan-3-yl)benzamide
CID 80713158
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
N-[(3S)-5,5-dimethyloxolan-3-yl]benzamide
CID 11138618
N-(3-aminocyclobutyl)benzamide
CID 43594893
4-benzyl-N-cyclopropylbenzamide
CID 45086871
N-(3-bromocyclopentyl)benzamide
CID 175209749

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide?
The IUPAC name of N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide (CID 10837431) is N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide.
What is the SMILES notation for N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide?
The canonical SMILES for N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide is O=C(N[C@@H]1CCO[C@H](C[C@@H]2OCC[C@H](NC(=O)c3ccccc3)CO2)OC1)c1ccccc1.
What is the InChIKey of N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide?
The InChIKey is JKLKWRYDIUKVFZ-ZCQNZVIGSA-N. The full InChI is InChI=1S/C25H30N2O6/c28-24(18-7-3-1-4-8-18)26-20-11-13-30-22(32-16-20)15-23-31-14-12-21(17-33-23)27-25(29)19-9-5-2-6-10-19/h1-10,20-23H,11-17H2,(H,26,28)(H,27,29)/t20-,21+,22+,23-.
What are the key properties of N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide?
N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide has a molecular weight of 454.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-2-[[(2S,5R)-5-benzamido-1,3-dioxepan-2-yl]methyl]-1,3-dioxepan-5-yl]benzamide is sourced from PubChem (CID 10837431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).