(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

C29H28Cl2IN5O3 — CID 69341026

IUPAC(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
SMILESCC(c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CC(=O)N2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2IN5O3/c1-17(22-8-6-20(31)14-24(22)33)37-27(18-2-4-19(30)5-3-18)29(40)36(16-26(38)35-12-10-34-11-13-35)25-9-7-21(32)15-23(25)28(37)39/h2-9,14-15,17,27,34H,10-13,16,33H2,1H3/t17?,27-/m0/s1
InChIKeyNUGGDLILWIMASB-LYTHVRBOSA-N
MW692.39 g/mol
LogP4.90
Rot. Bonds5

About (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

(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 (PubChem CID 69341026) has the molecular formula C29H28Cl2IN5O3 and a molecular weight of 692.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69341026
Molecular FormulaC29H28Cl2IN5O3
Molecular Weight692.39 g/mol
Exact Mass691.06
IUPAC Name(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
SMILESCC(c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CC(=O)N2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H28Cl2IN5O3/c1-17(22-8-6-20(31)14-24(22)33)37-27(18-2-4-19(30)5-3-18)29(40)36(16-26(38)35-12-10-34-11-13-35)25-9-7-21(32)15-23(25)28(37)39/h2-9,14-15,17,27,34H,10-13,16,33H2,1H3/t17?,27-/m0/s1
InChIKeyNUGGDLILWIMASB-LYTHVRBOSA-N
XLogP4.90
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
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
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527
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
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
4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 58730482
(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22046848
3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034025

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CC(=O)N2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is NUGGDLILWIMASB-LYTHVRBOSA-N. The full InChI is InChI=1S/C29H28Cl2IN5O3/c1-17(22-8-6-20(31)14-24(22)33)37-27(18-2-4-19(30)5-3-18)29(40)36(16-26(38)35-12-10-34-11-13-35)25-9-7-21(32)15-23(25)28(37)39/h2-9,14-15,17,27,34H,10-13,16,33H2,1H3/t17?,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69341026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).