3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C35H24Cl4N4O9 — CID 20711636

About 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 20711636) has the molecular formula C35H24Cl4N4O9 and a molecular weight of 786.41 g/mol. Its IUPAC name is 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 20711636
• Molecular Formula: C35H24Cl4N4O9
• Molecular Weight: 786.41 g/mol
• Exact Mass: 784.03
• IUPAC Name: 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2cc(Cl)c(OC(=O)c3cc(Cl)c(O)c(Cl)c3)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C35H24Cl4N4O9/c36-22-12-19(13-23(37)30(22)48)35(51)52-31-24(38)10-18(11-25(31)39)33(49)42-32-34(50)43(15-27(45)40-20(16-44)14-28(46)47)26-9-5-4-8-21(26)29(41-32)17-6-2-1-3-7-17/h1-13,16,20,32,48H,14-15H2,(H,40,45)(H,42,49)(H,46,47)
• InChIKey: JXEXMAPDOFASFH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 191.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 20711636) is 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2cc(Cl)c(OC(=O)c3cc(Cl)c(O)c(Cl)c3)c(Cl)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is JXEXMAPDOFASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Cl4N4O9/c36-22-12-19(13-23(37)30(22)48)35(51)52-31-24(38)10-18(11-25(31)39)33(49)42-32-34(50)43(15-27(45)40-20(16-44)14-28(46)47)26-9-5-4-8-21(26)29(41-32)17-6-2-1-3-7-17/h1-13,16,20,32,48H,14-15H2,(H,40,45)(H,42,49)(H,46,47).

What are the key properties of 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 786.41 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[3,5-dichloro-4-(3,5-dichloro-4-hydroxybenzoyl)oxybenzoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20711636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).