benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H27N3O7 — CID 138730080

IUPACbenzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCOCCONC(=O)C1=O
InChIInChI=1S/C20H27N3O7/c1-13(2)16(22-20(27)29-12-14-6-4-3-5-7-14)18(25)21-15-8-9-28-10-11-30-23-19(26)17(15)24/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyANKDYQKUPCIALE-UHFFFAOYSA-N
MW421.45 g/mol
LogP0.46
Rot. Bonds6

About benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730080) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730080
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Namebenzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCOCCONC(=O)C1=O
InChIInChI=1S/C20H27N3O7/c1-13(2)16(22-20(27)29-12-14-6-4-3-5-7-14)18(25)21-15-8-9-28-10-11-30-23-19(26)17(15)24/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyANKDYQKUPCIALE-UHFFFAOYSA-N
XLogP0.46
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-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

benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
benzyl N-[1-[(6,7-dioxo-4,5,8,9,10,11-hexahydrothieno[3,4-c]azecin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730156
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731011
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,2]oxazolo[5,4-c]azecin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731540
benzyl N-[1-[(4,5-dioxo-3,9,11-triazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730723
benzyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-oxadiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730547

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730080) is benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCOCCONC(=O)C1=O.
What is the InChIKey of benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ANKDYQKUPCIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-13(2)16(22-20(27)29-12-14-6-4-3-5-7-14)18(25)21-15-8-9-28-10-11-30-23-19(26)17(15)24/h3-7,13,15-16H,8-12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26).
What are the key properties of benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 421.45 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).