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

C25H24N8O4 — CID 10163956

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-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(Cc3nn[nH]n3)c3ccccc32)n1
InChIInChI=1S/C25H24N8O4/c1-15-12-16(2)28-24(27-15)37-22(23(35)36)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)33(21(34)13-26-25)14-20-29-31-32-30-20/h3-12,22,26H,13-14H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-,25+/m1/s1
InChIKeyPQGJCQZVHZMJFI-RDGATRHJSA-N
MW500.52 g/mol
LogP1.52
Rot. Bonds7

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 10163956) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID10163956
Molecular FormulaC25H24N8O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-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(Cc3nn[nH]n3)c3ccccc32)n1
InChIInChI=1S/C25H24N8O4/c1-15-12-16(2)28-24(27-15)37-22(23(35)36)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)33(21(34)13-26-25)14-20-29-31-32-30-20/h3-12,22,26H,13-14H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-,25+/m1/s1
InChIKeyPQGJCQZVHZMJFI-RDGATRHJSA-N
XLogP1.52
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 10163956) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-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)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-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(Cc3nn[nH]n3)c3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is PQGJCQZVHZMJFI-RDGATRHJSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-15-12-16(2)28-24(27-15)37-22(23(35)36)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)33(21(34)13-26-25)14-20-29-31-32-30-20/h3-12,22,26H,13-14H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-,25+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10163956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).