benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate

C27H35N3O6 — CID 159047921

IUPACbenzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C27H35N3O6/c1-18(2)14-22(30-27(34)35-17-19-8-4-3-5-9-19)23(31)15-20-10-6-11-21-16-29-36-24(21)12-7-13-28-26(33)25(20)32/h3-5,8-9,16,18,20,22H,6-7,10-15,17H2,1-2H3,(H,28,33)(H,30,34)
InChIKeyJWWSPLYBAMUROJ-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.55
Rot. Bonds8

About benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate

benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 159047921) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID159047921
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namebenzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C27H35N3O6/c1-18(2)14-22(30-27(34)35-17-19-8-4-3-5-9-19)23(31)15-20-10-6-11-21-16-29-36-24(21)12-7-13-28-26(33)25(20)32/h3-5,8-9,16,18,20,22H,6-7,10-15,17H2,1-2H3,(H,28,33)(H,30,34)
InChIKeyJWWSPLYBAMUROJ-UHFFFAOYSA-N
XLogP3.55
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 161223920
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-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-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731256
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
N-[1-(6,7-dioxo-14-oxa-5,13-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 160974917
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
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
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate (CID 159047921) is benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCCc2cnoc2CCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is JWWSPLYBAMUROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-18(2)14-22(30-27(34)35-17-19-8-4-3-5-9-19)23(31)15-20-10-6-11-21-16-29-36-24(21)12-7-13-28-26(33)25(20)32/h3-5,8-9,16,18,20,22H,6-7,10-15,17H2,1-2H3,(H,28,33)(H,30,34).
What are the key properties of benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 497.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(6,7-dioxo-15-oxa-5,14-diazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 159047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).