ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C37H37N3O6 — CID 67738119

IUPACethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3C)c(OC)c2)c2ccc(C)cc21
InChIInChI=1S/C37H37N3O6/c1-6-46-35(42)22-40-32-20-24(3)12-16-31(32)39(18-17-34(40)41)37(44)26-13-15-30(33(21-26)45-5)38-36(43)29-10-8-7-9-28(29)27-14-11-23(2)19-25(27)4/h7-16,19-21H,6,17-18,22H2,1-5H3,(H,38,43)
InChIKeyIKZDXQVERXHZHI-UHFFFAOYSA-N
MW619.72 g/mol
LogP6.49
Rot. Bonds8

About ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 67738119) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
PubChem CID67738119
Molecular FormulaC37H37N3O6
Molecular Weight619.72 g/mol
Exact Mass619.27
IUPAC Nameethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3C)c(OC)c2)c2ccc(C)cc21
InChIInChI=1S/C37H37N3O6/c1-6-46-35(42)22-40-32-20-24(3)12-16-31(32)39(18-17-34(40)41)37(44)26-13-15-30(33(21-26)45-5)38-36(43)29-10-8-7-9-28(29)27-14-11-23(2)19-25(27)4/h7-16,19-21H,6,17-18,22H2,1-5H3,(H,38,43)
InChIKeyIKZDXQVERXHZHI-UHFFFAOYSA-N
XLogP6.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 67738119) is ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is CCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3C)c(OC)c2)c2ccc(C)cc21.
What is the InChIKey of ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The InChIKey is IKZDXQVERXHZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6/c1-6-46-35(42)22-40-32-20-24(3)12-16-31(32)39(18-17-34(40)41)37(44)26-13-15-30(33(21-26)45-5)38-36(43)29-10-8-7-9-28(29)27-14-11-23(2)19-25(27)4/h7-16,19-21H,6,17-18,22H2,1-5H3,(H,38,43).
What are the key properties of ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate has a molecular weight of 619.72 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 67738119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).