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

C25H31N3O5S — CID 147344240

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2nc(cs2)CCNC(=O)C1=O
InChIInChI=1S/C25H31N3O5S/c1-16(2)22(28-25(32)33-14-17-7-4-3-5-8-17)20(29)13-18-9-6-10-21-27-19(15-34-21)11-12-26-24(31)23(18)30/h3-5,7-8,15-16,18,22H,6,9-14H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyDECOAYGHJZURBW-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.23
Rot. Bonds7

About 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

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 (PubChem CID 147344240) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID147344240
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2nc(cs2)CCNC(=O)C1=O
InChIInChI=1S/C25H31N3O5S/c1-16(2)22(28-25(32)33-14-17-7-4-3-5-8-17)20(29)13-18-9-6-10-21-27-19(15-34-21)11-12-26-24(31)23(18)30/h3-5,7-8,15-16,18,22H,6,9-14H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyDECOAYGHJZURBW-UHFFFAOYSA-N
XLogP3.23
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
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-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-[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-(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-(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
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159638464
benzyl N-[3-(2,3-dioxoazepan-4-yl)-2-oxo-1-(1,3-thiazol-5-yl)propyl]carbamate
CID 148784506
benzyl N-[3-(2,3-dioxoazocan-4-yl)-1-(oxetan-3-yl)-2-oxopropyl]carbamate
CID 160783198
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161387553
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2nc(cs2)CCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is DECOAYGHJZURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16(2)22(28-25(32)33-14-17-7-4-3-5-8-17)20(29)13-18-9-6-10-21-27-19(15-34-21)11-12-26-24(31)23(18)30/h3-5,7-8,15-16,18,22H,6,9-14H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 485.61 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147344240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).