benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate

C25H32N4O5 — CID 55934824

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H32N4O5/c1-17(2)22(29-25(32)34-16-18-7-4-3-5-8-18)23(30)27-19-10-12-20(13-11-19)28-24(31)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H,27,30)(H,29,32)(H2,26,28,31)/t21?,22-/m0/s1
InChIKeyTXKVCWIAGDNLOK-KEKNWZKVSA-N
MW468.55 g/mol
LogP3.88
Rot. Bonds9

About benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate (PubChem CID 55934824) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate
PubChem CID55934824
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C25H32N4O5/c1-17(2)22(29-25(32)34-16-18-7-4-3-5-8-18)23(30)27-19-10-12-20(13-11-19)28-24(31)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H,27,30)(H,29,32)(H2,26,28,31)/t21?,22-/m0/s1
InChIKeyTXKVCWIAGDNLOK-KEKNWZKVSA-N
XLogP3.88
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate 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

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617283
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
(2R)-2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-N-phenylpropanamide
CID 95767130
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119701973
benzyl N-[(2S)-1-[[1,2-dioxo-1-(oxolan-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528003
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 94427132

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate (CID 55934824) is benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate?
The InChIKey is TXKVCWIAGDNLOK-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(2)22(29-25(32)34-16-18-7-4-3-5-8-18)23(30)27-19-10-12-20(13-11-19)28-24(31)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H,27,30)(H,29,32)(H2,26,28,31)/t21?,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate is sourced from PubChem (CID 55934824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).