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

C31H36N4O5 — CID 11387205

IUPAC(2S)-2-[(5S)-5-cyclohexyl-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@](C3CCCCC3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C31H36N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h7-8,11-17,23,28,32H,4-6,9-10,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
InChIKeyPYYAHQASPOJSMT-MVSFAKPFSA-N
MW544.65 g/mol
LogP4.55
Rot. Bonds8

About (2S)-2-[(5S)-5-cyclohexyl-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-cyclohexyl-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 11387205) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-cyclohexyl-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-cyclohexyl-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID11387205
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(2S)-2-[(5S)-5-cyclohexyl-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@](C3CCCCC3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C31H36N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h7-8,11-17,23,28,32H,4-6,9-10,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
InChIKeyPYYAHQASPOJSMT-MVSFAKPFSA-N
XLogP4.55
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5S)-5-cyclohexyl-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-5-cyclohexyl-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-cyclohexyl-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 11387205) is (2S)-2-[(5S)-5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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@](C3CCCCC3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[(5S)-5-cyclohexyl-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 PYYAHQASPOJSMT-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h7-8,11-17,23,28,32H,4-6,9-10,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1.
What are the key properties of (2S)-2-[(5S)-5-cyclohexyl-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-cyclohexyl-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 544.65 g/mol, XLogP of 4.55, 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-cyclohexyl-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 11387205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).