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

C27H23Cl2IN2O4 — CID 11952859

IUPAC4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H23Cl2IN2O4/c1-16(17-4-8-19(28)9-5-17)32-25(18-6-10-20(29)11-7-18)27(36)31(14-2-3-24(33)34)23-13-12-21(30)15-22(23)26(32)35/h4-13,15-16,25H,2-3,14H2,1H3,(H,33,34)/t16-,25+/m1/s1
InChIKeyCVJDDIVTNZGJFW-CPJLOUKISA-N
MW637.30 g/mol
LogP6.75
Rot. Bonds7

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

4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid (PubChem CID 11952859) has the molecular formula C27H23Cl2IN2O4 and a molecular weight of 637.30 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
PubChem CID11952859
Molecular FormulaC27H23Cl2IN2O4
Molecular Weight637.30 g/mol
Exact Mass636.01
IUPAC Name4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H23Cl2IN2O4/c1-16(17-4-8-19(28)9-5-17)32-25(18-6-10-20(29)11-7-18)27(36)31(14-2-3-24(33)34)23-13-12-21(30)15-22(23)26(32)35/h4-13,15-16,25H,2-3,14H2,1H3,(H,33,34)/t16-,25+/m1/s1
InChIKeyCVJDDIVTNZGJFW-CPJLOUKISA-N
XLogP6.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.30
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
CID 69332483
CID 69332483
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527
3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22046848

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid?
The IUPAC name of 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) is 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid is C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid?
The InChIKey is CVJDDIVTNZGJFW-CPJLOUKISA-N. The full InChI is InChI=1S/C27H23Cl2IN2O4/c1-16(17-4-8-19(28)9-5-17)32-25(18-6-10-20(29)11-7-18)27(36)31(14-2-3-24(33)34)23-13-12-21(30)15-22(23)26(32)35/h4-13,15-16,25H,2-3,14H2,1H3,(H,33,34)/t16-,25+/m1/s1.
What are the key properties of 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid?
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid has a molecular weight of 637.30 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid is sourced from PubChem (CID 11952859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).