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

C33H34N4O5 — CID 11489946

IUPAC(2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cc(C)cc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C33H34N4O5/c1-20-14-21(2)16-25(15-20)33(30(31(39)40)42-32-35-22(3)17-23(4)36-32)27-8-6-7-9-28(27)37(29(38)18-34-33)19-24-10-12-26(41-5)13-11-24/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1
InChIKeyYQOHFDDJNGNMBZ-NDKRRWIDSA-N
MW566.66 g/mol
LogP4.63
Rot. Bonds8

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

(2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 11489946) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID11489946
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3cc(C)cc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C33H34N4O5/c1-20-14-21(2)16-25(15-20)33(30(31(39)40)42-32-35-22(3)17-23(4)36-32)27-8-6-7-9-28(27)37(29(38)18-34-33)19-24-10-12-26(41-5)13-11-24/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1
InChIKeyYQOHFDDJNGNMBZ-NDKRRWIDSA-N
XLogP4.63
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(S)-[(S)-5-Biphenyl-3-yl-2-oxo-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 11377200
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10120430
(S)-((S)-1-Carboxymethyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10140418
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trimethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166139
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166543
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(4-trifluoromethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166981
(S)-[(S)-1-(2,4-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10187313
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,4-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10209814
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-acetic acid
CID 10224745
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-methoxy-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10230546
(S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10230737
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(4-trifluoromethoxy-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10282008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The IUPAC name of (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 11489946) is (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-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)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The canonical SMILES for (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is COc1ccc(CN2C(=O)CN[C@](c3cc(C)cc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is YQOHFDDJNGNMBZ-NDKRRWIDSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-20-14-21(2)16-25(15-20)33(30(31(39)40)42-32-35-22(3)17-23(4)36-32)27-8-6-7-9-28(27)37(29(38)18-34-33)19-24-10-12-26(41-5)13-11-24/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1.
What are the key properties of (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid has a molecular weight of 566.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 11489946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).