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

C24H24N4O4 — CID 10224745

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIInChI=1S/C24H24N4O4/c1-15-13-16(2)27-23(26-15)32-21(22(30)31)24(17-9-5-4-6-10-17)18-11-7-8-12-19(18)28(3)20(29)14-25-24/h4-13,21,25H,14H2,1-3H3,(H,30,31)/t21-,24+/m1/s1
InChIKeyFINMPMBYTTVLPJ-QPPBQGQZSA-N
MW432.48 g/mol
LogP2.44
Rot. Bonds5

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 10224745) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-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-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID10224745
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIInChI=1S/C24H24N4O4/c1-15-13-16(2)27-23(26-15)32-21(22(30)31)24(17-9-5-4-6-10-17)18-11-7-8-12-19(18)28(3)20(29)14-25-24/h4-13,21,25H,14H2,1-3H3,(H,30,31)/t21-,24+/m1/s1
InChIKeyFINMPMBYTTVLPJ-QPPBQGQZSA-N
XLogP2.44
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-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-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 10224745) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-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-methyl-2-oxo-5-phenyl-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-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is FINMPMBYTTVLPJ-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-13-16(2)27-23(26-15)32-21(22(30)31)24(17-9-5-4-6-10-17)18-11-7-8-12-19(18)28(3)20(29)14-25-24/h4-13,21,25H,14H2,1-3H3,(H,30,31)/t21-,24+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10224745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).