benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C21H28N2O5 — CID 159420540

IUPACbenzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCCNC(=O)C1=O
InChIInChI=1S/C21H28N2O5/c1-14(2)18(23-21(27)28-13-15-8-4-3-5-9-15)17(24)12-16-10-6-7-11-22-20(26)19(16)25/h3-5,8-9,14,16,18H,6-7,10-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLPSDPKYEGJXFGQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.38
Rot. Bonds7

About benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate

benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 159420540) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID159420540
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namebenzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCCNC(=O)C1=O
InChIInChI=1S/C21H28N2O5/c1-14(2)18(23-21(27)28-13-15-8-4-3-5-9-15)17(24)12-16-10-6-7-11-22-20(26)19(16)25/h3-5,8-9,14,16,18H,6-7,10-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLPSDPKYEGJXFGQ-UHFFFAOYSA-N
XLogP2.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydropyrido[3,4-e]azecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159033028
benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 158069653
benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
CID 160783198
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394
benzyl N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydroimidazo[1,5-a][1,6]diazecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 160647655
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-5-yl)-2-oxopropyl]carbamate
CID 160610848
benzyl N-[3-(2,3-dioxoazepan-4-yl)-1-(1,3-oxazol-2-yl)-2-oxopropyl]carbamate
CID 158258647

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 159420540) is benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is LPSDPKYEGJXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14(2)18(23-21(27)28-13-15-8-4-3-5-9-15)17(24)12-16-10-6-7-11-22-20(26)19(16)25/h3-5,8-9,14,16,18H,6-7,10-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 159420540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).