2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate

C56H52Cl2N6O10 — CID 157091673

IUPAC2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate
SMILESCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)O)cc1.CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C29H28ClN3O5.C27H24ClN3O5/c1-3-31-29(37)21-9-14-24-25(16-21)32(18-20-5-10-22(30)11-6-20)26(34)17-27(35)33(24)23-12-7-19(8-13-23)15-28(36)38-4-2;1-2-29-27(36)19-7-12-22-23(14-19)30(16-18-3-8-20(28)9-4-18)24(32)15-25(33)31(22)21-10-5-17(6-11-21)13-26(34)35/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,31,37);3-12,14H,2,13,15-16H2,1H3,(H,29,36)(H,34,35)
InChIKeyAESUQJFBZGXAPZ-UHFFFAOYSA-N
MW1039.97 g/mol
LogP9.12
Rot. Bonds15

About 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate

2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate (PubChem CID 157091673) has the molecular formula C56H52Cl2N6O10 and a molecular weight of 1039.97 g/mol. Its IUPAC name is 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate
PubChem CID157091673
Molecular FormulaC56H52Cl2N6O10
Molecular Weight1039.97 g/mol
Exact Mass1038.31
IUPAC Name2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate
SMILESCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)O)cc1.CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C29H28ClN3O5.C27H24ClN3O5/c1-3-31-29(37)21-9-14-24-25(16-21)32(18-20-5-10-22(30)11-6-20)26(34)17-27(35)33(24)23-12-7-19(8-13-23)15-28(36)38-4-2;1-2-29-27(36)19-7-12-22-23(14-19)30(16-18-3-8-20(28)9-4-18)24(32)15-25(33)31(22)21-10-5-17(6-11-21)13-26(34)35/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,31,37);3-12,14H,2,13,15-16H2,1H3,(H,29,36)(H,34,35)
InChIKeyAESUQJFBZGXAPZ-UHFFFAOYSA-N
XLogP9.12
TPSA203.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.97
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate?
The IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate (CID 157091673) is 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate.
What is the SMILES notation for 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate?
The canonical SMILES for 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate is CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)O)cc1.CCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CC(=O)N2c1ccc(CC(=O)OCC)cc1.
What is the InChIKey of 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate?
The InChIKey is AESUQJFBZGXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5.C27H24ClN3O5/c1-3-31-29(37)21-9-14-24-25(16-21)32(18-20-5-10-22(30)11-6-20)26(34)17-27(35)33(24)23-12-7-19(8-13-23)15-28(36)38-4-2;1-2-29-27(36)19-7-12-22-23(14-19)30(16-18-3-8-20(28)9-4-18)24(32)15-25(33)31(22)21-10-5-17(6-11-21)13-26(34)35/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,31,37);3-12,14H,2,13,15-16H2,1H3,(H,29,36)(H,34,35).
What are the key properties of 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate?
2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate has a molecular weight of 1039.97 g/mol, XLogP of 9.12, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate is sourced from PubChem (CID 157091673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).