3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C26H32N2O6 — CID 76574032

IUPAC3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)C(CO)NC(=O)c1cccc(Cc2ccccc2)c1)C(=O)C1(CO)CO1
InChIInChI=1S/C26H32N2O6/c1-17(2)11-21(23(31)26(15-30)16-34-26)27-25(33)22(14-29)28-24(32)20-10-6-9-19(13-20)12-18-7-4-3-5-8-18/h3-10,13,17,21-22,29-30H,11-12,14-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyNOSYOOACDUJCKG-UHFFFAOYSA-N
MW468.55 g/mol
LogP1.23
Rot. Bonds12

About 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 76574032) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID76574032
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)C(CO)NC(=O)c1cccc(Cc2ccccc2)c1)C(=O)C1(CO)CO1
InChIInChI=1S/C26H32N2O6/c1-17(2)11-21(23(31)26(15-30)16-34-26)27-25(33)22(14-29)28-24(32)20-10-6-9-19(13-20)12-18-7-4-3-5-8-18/h3-10,13,17,21-22,29-30H,11-12,14-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyNOSYOOACDUJCKG-UHFFFAOYSA-N
XLogP1.23
TPSA128.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 142265112
3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 89131893
4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 76574022
benzyl N-[3-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(3-phenylbenzoyl)amino]propyl]carbamate
CID 76573888
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 76573861
4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide
CID 89132011
N-[2-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-phenylbenzamide
CID 142265135
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
CID 76573889
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
CID 76573950
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 76573821
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxy-N-[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 142265078
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 76574032) is 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CC(C)CC(NC(=O)C(CO)NC(=O)c1cccc(Cc2ccccc2)c1)C(=O)C1(CO)CO1.
What is the InChIKey of 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is NOSYOOACDUJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-17(2)11-21(23(31)26(15-30)16-34-26)27-25(33)22(14-29)28-24(32)20-10-6-9-19(13-20)12-18-7-4-3-5-8-18/h3-10,13,17,21-22,29-30H,11-12,14-16H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 468.55 g/mol, XLogP of 1.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 76574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).