[2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate

C36H26Cl4N4O8 — CID 59976322

About [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate

[2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate (PubChem CID 59976322) has the molecular formula C36H26Cl4N4O8 and a molecular weight of 784.44 g/mol. Its IUPAC name is [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate.

Molecular Properties

• Compound Name: [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate
• PubChem CID: 59976322
• Molecular Formula: C36H26Cl4N4O8
• Molecular Weight: 784.44 g/mol
• Exact Mass: 782.05
• IUPAC Name: [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate
• SMILES: CC(=O)C[C@@H](C=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/C36H26Cl4N4O8/c1-18(46)11-22(17-45)41-29(47)16-44-28-10-6-5-9-23(28)30(19-7-3-2-4-8-19)42-33(35(44)50)43-34(49)20-12-26(39)32(27(40)13-20)52-36(51)21-14-24(37)31(48)25(38)15-21/h2-10,12-15,17,22,33,48H,11,16H2,1H3,(H,41,47)(H,43,49)/t22-,33?/m0/s1
• InChIKey: CEAVDHOMDOUKJM-LJPZCQIFSA-N
• XLogP: 5.83
• TPSA: 171.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.44
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
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 [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate?

The IUPAC name of [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate (CID 59976322) is [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate.

What is the SMILES notation for [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate?

The canonical SMILES for [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate is CC(=O)C[C@@H](C=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 [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate?

The InChIKey is CEAVDHOMDOUKJM-LJPZCQIFSA-N. The full InChI is InChI=1S/C36H26Cl4N4O8/c1-18(46)11-22(17-45)41-29(47)16-44-28-10-6-5-9-23(28)30(19-7-3-2-4-8-19)42-33(35(44)50)43-34(49)20-12-26(39)32(27(40)13-20)52-36(51)21-14-24(37)31(48)25(38)15-21/h2-10,12-15,17,22,33,48H,11,16H2,1H3,(H,41,47)(H,43,49)/t22-,33?/m0/s1.

What are the key properties of [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate?

[2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate has a molecular weight of 784.44 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate is sourced from PubChem (CID 59976322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).