2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid

C36H29Cl3IN3O7 — CID 10169797

About 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid

2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid (PubChem CID 10169797) has the molecular formula C36H29Cl3IN3O7 and a molecular weight of 848.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid
• PubChem CID: 10169797
• Molecular Formula: C36H29Cl3IN3O7
• Molecular Weight: 848.90 g/mol
• Exact Mass: 847.01
• IUPAC Name: 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid
• SMILES: O=C(CCCCNC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1)OC(C(=O)O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H29Cl3IN3O7/c37-23-10-4-20(5-11-23)30(33(45)41-18-2-1-3-29(44)50-32(36(48)49)22-8-14-25(39)15-9-22)43-31(21-6-12-24(38)13-7-21)34(46)42-28-17-16-26(40)19-27(28)35(43)47/h4-17,19,30-32H,1-3,18H2,(H,41,45)(H,42,46)(H,48,49)
• InChIKey: MARVZDBYZWAOBE-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid?

The IUPAC name of 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid (CID 10169797) is 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid?

The canonical SMILES for 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid is O=C(CCCCNC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1)OC(C(=O)O)c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid?

The InChIKey is MARVZDBYZWAOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl3IN3O7/c37-23-10-4-20(5-11-23)30(33(45)41-18-2-1-3-29(44)50-32(36(48)49)22-8-14-25(39)15-9-22)43-31(21-6-12-24(38)13-7-21)34(46)42-28-17-16-26(40)19-27(28)35(43)47/h4-17,19,30-32H,1-3,18H2,(H,41,45)(H,42,46)(H,48,49).

What are the key properties of 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid?

2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid has a molecular weight of 848.90 g/mol, XLogP of 7.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid is sourced from PubChem (CID 10169797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).