5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid

C28H23Cl2IN2O6 — CID 22046762

IUPAC5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C28H23Cl2IN2O6/c29-18-8-4-16(5-9-18)24-27(37)32(14-2-1-3-23(34)35)22-13-12-20(31)15-21(22)26(36)33(24)25(28(38)39)17-6-10-19(30)11-7-17/h4-13,15,24-25H,1-3,14H2,(H,34,35)(H,38,39)
InChIKeyJFDPWVMFHFOLFW-UHFFFAOYSA-N
MW681.31 g/mol
LogP6.21
Rot. Bonds9

About 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid

5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 22046762) has the molecular formula C28H23Cl2IN2O6 and a molecular weight of 681.31 g/mol. Its IUPAC name is 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
PubChem CID22046762
Molecular FormulaC28H23Cl2IN2O6
Molecular Weight681.31 g/mol
Exact Mass680.00
IUPAC Name5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C28H23Cl2IN2O6/c29-18-8-4-16(5-9-18)24-27(37)32(14-2-1-3-23(34)35)22-13-12-20(31)15-21(22)26(36)33(24)25(28(38)39)17-6-10-19(30)11-7-17/h4-13,15,24-25H,1-3,14H2,(H,34,35)(H,38,39)
InChIKeyJFDPWVMFHFOLFW-UHFFFAOYSA-N
XLogP6.21
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.31
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 22046762) is 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is O=C(O)CCCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21.
What is the InChIKey of 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The InChIKey is JFDPWVMFHFOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2IN2O6/c29-18-8-4-16(5-9-18)24-27(37)32(14-2-1-3-23(34)35)22-13-12-20(31)15-21(22)26(36)33(24)25(28(38)39)17-6-10-19(30)11-7-17/h4-13,15,24-25H,1-3,14H2,(H,34,35)(H,38,39).
What are the key properties of 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 681.31 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 22046762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).