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

C24H29N3O5S — CID 138730156

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCc2cscc2CNC(=O)C1=O
InChIInChI=1S/C24H29N3O5S/c1-15(2)20(27-24(31)32-12-16-7-4-3-5-8-16)22(29)26-19-10-6-9-17-13-33-14-18(17)11-25-23(30)21(19)28/h3-5,7-8,13-15,19-20H,6,9-12H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyOVZBXNZYZQULID-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.71
Rot. Bonds6

About 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

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 (PubChem CID 138730156) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID138730156
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCc2cscc2CNC(=O)C1=O
InChIInChI=1S/C24H29N3O5S/c1-15(2)20(27-24(31)32-12-16-7-4-3-5-8-16)22(29)26-19-10-6-9-17-13-33-14-18(17)11-25-23(30)21(19)28/h3-5,7-8,13-15,19-20H,6,9-12H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyOVZBXNZYZQULID-UHFFFAOYSA-N
XLogP2.71
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
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-[(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-[(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-[(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-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730080
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-[(8,9-dioxo-4,5,6,7,10,11-hexahydrothiadiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731489
benzyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730429
benzyl N-[1-[(4,5-dioxo-3,11,12-triazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730404
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-[(7,8-dioxo-4,5,6,9,10,11-hexahydrotriazolo[1,5-a][1,5]diazecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCc2cscc2CNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is OVZBXNZYZQULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)20(27-24(31)32-12-16-7-4-3-5-8-16)22(29)26-19-10-6-9-17-13-33-14-18(17)11-25-23(30)21(19)28/h3-5,7-8,13-15,19-20H,6,9-12H2,1-2H3,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 471.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138730156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).