(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid

C32H28Cl2N2O4 — CID 11192438

IUPAC(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid
SMILESCc1ccc(C)c(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIInChI=1S/C32H28Cl2N2O4/c1-20-15-16-21(2)28(17-20)40-30(31(38)39)32(22-9-4-3-5-10-22)24-11-6-7-14-27(24)36(29(37)18-35-32)19-23-25(33)12-8-13-26(23)34/h3-17,30,35H,18-19H2,1-2H3,(H,38,39)/t30-,32+/m1/s1
InChIKeyMTTFWJGDJLLRIK-BHYZAODMSA-N
MW575.49 g/mol
LogP6.52
Rot. Bonds7

About (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid

(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid (PubChem CID 11192438) has the molecular formula C32H28Cl2N2O4 and a molecular weight of 575.49 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid
PubChem CID11192438
Molecular FormulaC32H28Cl2N2O4
Molecular Weight575.49 g/mol
Exact Mass574.14
IUPAC Name(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid
SMILESCc1ccc(C)c(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIInChI=1S/C32H28Cl2N2O4/c1-20-15-16-21(2)28(17-20)40-30(31(38)39)32(22-9-4-3-5-10-22)24-11-6-7-14-27(24)36(29(37)18-35-32)19-23-25(33)12-8-13-26(23)34/h3-17,30,35H,18-19H2,1-2H3,(H,38,39)/t30-,32+/m1/s1
InChIKeyMTTFWJGDJLLRIK-BHYZAODMSA-N
XLogP6.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid?
The IUPAC name of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid (CID 11192438) is (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid.
What is the SMILES notation for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid?
The canonical SMILES for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid is Cc1ccc(C)c(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1.
What is the InChIKey of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid?
The InChIKey is MTTFWJGDJLLRIK-BHYZAODMSA-N. The full InChI is InChI=1S/C32H28Cl2N2O4/c1-20-15-16-21(2)28(17-20)40-30(31(38)39)32(22-9-4-3-5-10-22)24-11-6-7-14-27(24)36(29(37)18-35-32)19-23-25(33)12-8-13-26(23)34/h3-17,30,35H,18-19H2,1-2H3,(H,38,39)/t30-,32+/m1/s1.
What are the key properties of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid?
(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid has a molecular weight of 575.49 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(2,5-dimethylphenoxy)acetic acid is sourced from PubChem (CID 11192438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).