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

C30H28N4O4 — CID 11283571

IUPAC(2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-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(c3ccccc3)NCC(=O)N(Cc3ccccc3)c3ccccc32)n1
InChIInChI=1S/C30H28N4O4/c1-20-17-21(2)33-29(32-20)38-27(28(36)37)30(23-13-7-4-8-14-23)24-15-9-10-16-25(24)34(26(35)18-31-30)19-22-11-5-3-6-12-22/h3-17,27,31H,18-19H2,1-2H3,(H,36,37)/t27-,30+/m1/s1
InChIKeyLZPJHRAWMATYTH-OFSOJUDTSA-N
MW508.58 g/mol
LogP4.01
Rot. Bonds7

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

(2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 11283571) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID11283571
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name(2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-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(c3ccccc3)NCC(=O)N(Cc3ccccc3)c3ccccc32)n1
InChIInChI=1S/C30H28N4O4/c1-20-17-21(2)33-29(32-20)38-27(28(36)37)30(23-13-7-4-8-14-23)24-15-9-10-16-25(24)34(26(35)18-31-30)19-22-11-5-3-6-12-22/h3-17,27,31H,18-19H2,1-2H3,(H,36,37)/t27-,30+/m1/s1
InChIKeyLZPJHRAWMATYTH-OFSOJUDTSA-N
XLogP4.01
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The IUPAC name of (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 11283571) is (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-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-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The canonical SMILES for (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-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(c3ccccc3)NCC(=O)N(Cc3ccccc3)c3ccccc32)n1.
What is the InChIKey of (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is LZPJHRAWMATYTH-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-20-17-21(2)33-29(32-20)38-27(28(36)37)30(23-13-7-4-8-14-23)24-15-9-10-16-25(24)34(26(35)18-31-30)19-22-11-5-3-6-12-22/h3-17,27,31H,18-19H2,1-2H3,(H,36,37)/t27-,30+/m1/s1.
What are the key properties of (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid has a molecular weight of 508.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-1-benzyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 11283571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).