(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C33H34N4O5 — CID 11353580

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C33H34N4O5/c1-5-23-9-8-10-25(18-23)33(30(31(39)40)42-32-35-21(2)17-22(3)36-32)27-11-6-7-12-28(27)37(29(38)19-34-33)20-24-13-15-26(41-4)16-14-24/h6-18,30,34H,5,19-20H2,1-4H3,(H,39,40)/t30-,33+/m1/s1
InChIKeyFJHPXCQTPSEFDQ-NDKRRWIDSA-N
MW566.66 g/mol
LogP4.58
Rot. Bonds9

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11353580) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11353580
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C33H34N4O5/c1-5-23-9-8-10-25(18-23)33(30(31(39)40)42-32-35-21(2)17-22(3)36-32)27-11-6-7-12-28(27)37(29(38)19-34-33)20-24-13-15-26(41-4)16-14-24/h6-18,30,34H,5,19-20H2,1-4H3,(H,39,40)/t30-,33+/m1/s1
InChIKeyFJHPXCQTPSEFDQ-NDKRRWIDSA-N
XLogP4.58
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11353580) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is CCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is FJHPXCQTPSEFDQ-NDKRRWIDSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-5-23-9-8-10-25(18-23)33(30(31(39)40)42-32-35-21(2)17-22(3)36-32)27-11-6-7-12-28(27)37(29(38)19-34-33)20-24-13-15-26(41-4)16-14-24/h6-18,30,34H,5,19-20H2,1-4H3,(H,39,40)/t30-,33+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 566.66 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).