(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid

C36H30Cl2N4O4 — CID 11331242

IUPAC(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIInChI=1S/C36H30Cl2N4O4/c1-22-18-23(2)41-35(40-22)46-33(34(44)45)36(26-13-8-12-25(19-26)24-10-4-3-5-11-24)28-14-6-7-17-31(28)42(32(43)20-39-36)21-27-29(37)15-9-16-30(27)38/h3-19,33,39H,20-21H2,1-2H3,(H,44,45)/t33-,36+/m1/s1
InChIKeyFHRCXZSDINFQMI-ILFWFZRHSA-N
MW653.57 g/mol
LogP6.98
Rot. Bonds8

About (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid

(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 11331242) has the molecular formula C36H30Cl2N4O4 and a molecular weight of 653.57 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID11331242
Molecular FormulaC36H30Cl2N4O4
Molecular Weight653.57 g/mol
Exact Mass652.16
IUPAC Name(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIInChI=1S/C36H30Cl2N4O4/c1-22-18-23(2)41-35(40-22)46-33(34(44)45)36(26-13-8-12-25(19-26)24-10-4-3-5-11-24)28-14-6-7-17-31(28)42(32(43)20-39-36)21-27-29(37)15-9-16-30(27)38/h3-19,33,39H,20-21H2,1-2H3,(H,44,45)/t33-,36+/m1/s1
InChIKeyFHRCXZSDINFQMI-ILFWFZRHSA-N
XLogP6.98
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic 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-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The IUPAC name of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 11331242) is (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.
What is the SMILES notation for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The canonical SMILES for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1.
What is the InChIKey of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is FHRCXZSDINFQMI-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H30Cl2N4O4/c1-22-18-23(2)41-35(40-22)46-33(34(44)45)36(26-13-8-12-25(19-26)24-10-4-3-5-11-24)28-14-6-7-17-31(28)42(32(43)20-39-36)21-27-29(37)15-9-16-30(27)38/h3-19,33,39H,20-21H2,1-2H3,(H,44,45)/t33-,36+/m1/s1.
What are the key properties of (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid has a molecular weight of 653.57 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-(3-phenylphenyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 11331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).