7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid

C30H29Cl2IN2O4 — CID 11952857

IUPAC7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2IN2O4/c1-19(20-7-11-22(31)12-8-20)35-28(21-9-13-23(32)14-10-21)30(39)34(17-5-3-2-4-6-27(36)37)26-16-15-24(33)18-25(26)29(35)38/h7-16,18-19,28H,2-6,17H2,1H3,(H,36,37)/t19-,28+/m1/s1
InChIKeyURQORSCWYPDIAO-GDJIYFAZSA-N
MW679.38 g/mol
LogP7.92
Rot. Bonds10

About 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid

7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid (PubChem CID 11952857) has the molecular formula C30H29Cl2IN2O4 and a molecular weight of 679.38 g/mol. Its IUPAC name is 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
PubChem CID11952857
Molecular FormulaC30H29Cl2IN2O4
Molecular Weight679.38 g/mol
Exact Mass678.05
IUPAC Name7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2IN2O4/c1-19(20-7-11-22(31)12-8-20)35-28(21-9-13-23(32)14-10-21)30(39)34(17-5-3-2-4-6-27(36)37)26-16-15-24(33)18-25(26)29(35)38/h7-16,18-19,28H,2-6,17H2,1H3,(H,36,37)/t19-,28+/m1/s1
InChIKeyURQORSCWYPDIAO-GDJIYFAZSA-N
XLogP7.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.38
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 69153074
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
CID 21034371
(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 11952782
(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572
(3S)-4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 69341026
CID 69332483
CID 69332483
4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953139
(6aS,11S)-9-chloro-11-(4-chlorophenyl)-2-iodo-5-[2-(2-methoxyethoxy)ethyl]-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepine-6,13-dione
CID 67554678
sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
CID 173198023
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid?
The IUPAC name of 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid (CID 11952857) is 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid is C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid?
The InChIKey is URQORSCWYPDIAO-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H29Cl2IN2O4/c1-19(20-7-11-22(31)12-8-20)35-28(21-9-13-23(32)14-10-21)30(39)34(17-5-3-2-4-6-27(36)37)26-16-15-24(33)18-25(26)29(35)38/h7-16,18-19,28H,2-6,17H2,1H3,(H,36,37)/t19-,28+/m1/s1.
What are the key properties of 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid?
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid has a molecular weight of 679.38 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid is sourced from PubChem (CID 11952857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).