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

C25H26N4O5 — CID 10298354

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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(CCO)c3ccccc32)n1
InChIInChI=1S/C25H26N4O5/c1-16-14-17(2)28-24(27-16)34-22(23(32)33)25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)29(12-13-30)21(31)15-26-25/h3-11,14,22,26,30H,12-13,15H2,1-2H3,(H,32,33)/t22-,25+/m1/s1
InChIKeyTUTZGEFUGWQBKP-RDGATRHJSA-N
MW462.51 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 10298354) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID10298354
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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(CCO)c3ccccc32)n1
InChIInChI=1S/C25H26N4O5/c1-16-14-17(2)28-24(27-16)34-22(23(32)33)25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)29(12-13-30)21(31)15-26-25/h3-11,14,22,26,30H,12-13,15H2,1-2H3,(H,32,33)/t22-,25+/m1/s1
InChIKeyTUTZGEFUGWQBKP-RDGATRHJSA-N
XLogP1.80
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-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)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 10298354) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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(CCO)c3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is TUTZGEFUGWQBKP-RDGATRHJSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-16-14-17(2)28-24(27-16)34-22(23(32)33)25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)29(12-13-30)21(31)15-26-25/h3-11,14,22,26,30H,12-13,15H2,1-2H3,(H,32,33)/t22-,25+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 462.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 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-(2-hydroxyethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10298354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).