ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate

C31H28N4O6 — CID 10007785

IUPACethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(C)c2ccc(C#Cc3ccc(/C(N)=N/C(=O)Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C31H28N4O6/c1-3-40-28(37)17-18-35-20-27(36)34(2)26-16-13-22(19-25(26)30(35)38)10-9-21-11-14-23(15-12-21)29(32)33-31(39)41-24-7-5-4-6-8-24/h4-8,11-16,19H,3,17-18,20H2,1-2H3,(H2,32,33,39)
InChIKeyIIQJKCUHEUUNCJ-UHFFFAOYSA-N
MW552.59 g/mol
LogP3.36
Rot. Bonds6

About ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate

ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 10007785) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate
PubChem CID10007785
Molecular FormulaC31H28N4O6
Molecular Weight552.59 g/mol
Exact Mass552.20
IUPAC Nameethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(C)c2ccc(C#Cc3ccc(/C(N)=N/C(=O)Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C31H28N4O6/c1-3-40-28(37)17-18-35-20-27(36)34(2)26-16-13-22(19-25(26)30(35)38)10-9-21-11-14-23(15-12-21)29(32)33-31(39)41-24-7-5-4-6-8-24/h4-8,11-16,19H,3,17-18,20H2,1-2H3,(H2,32,33,39)
InChIKeyIIQJKCUHEUUNCJ-UHFFFAOYSA-N
XLogP3.36
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22904882
ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 70056025
ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905080
3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
CID 21459371
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905393
ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 67706217
ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 70050280
ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 19700589
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905216
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate (CID 10007785) is ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate is CCOC(=O)CCN1CC(=O)N(C)c2ccc(C#Cc3ccc(/C(N)=N/C(=O)Oc4ccccc4)cc3)cc2C1=O.
What is the InChIKey of ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is IIQJKCUHEUUNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-3-40-28(37)17-18-35-20-27(36)34(2)26-16-13-22(19-25(26)30(35)38)10-9-21-11-14-23(15-12-21)29(32)33-31(39)41-24-7-5-4-6-8-24/h4-8,11-16,19H,3,17-18,20H2,1-2H3,(H2,32,33,39).
What are the key properties of ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate?
ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 552.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 10007785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).