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

C30H36N4O5 — CID 11307120

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)/t27-,30+/m1/s1
InChIKeyAAKCZJIYTMOXJF-OFSOJUDTSA-N
MW532.64 g/mol
LogP4.55
Rot. Bonds11

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11307120) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID11307120
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)/t27-,30+/m1/s1
InChIKeyAAKCZJIYTMOXJF-OFSOJUDTSA-N
XLogP4.55
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11307120) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-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)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is CCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is AAKCZJIYTMOXJF-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)/t27-,30+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 4.55, 11 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)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11307120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).