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

C25H24N4O6 — CID 10140418

IUPAC(2S)-2-[(5S)-1-(carboxymethyl)-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(CC(=O)O)c3ccccc32)n1
InChIInChI=1S/C25H24N4O6/c1-15-12-16(2)28-24(27-15)35-22(23(33)34)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29(14-21(31)32)20(30)13-26-25/h3-12,22,26H,13-14H2,1-2H3,(H,31,32)(H,33,34)/t22-,25+/m1/s1
InChIKeyJKNAAXSOIGHTLX-RDGATRHJSA-N
MW476.49 g/mol
LogP1.89
Rot. Bonds7

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

(2S)-2-[(5S)-1-(carboxymethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 10140418) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-(carboxymethyl)-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-(carboxymethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID10140418
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(2S)-2-[(5S)-1-(carboxymethyl)-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(CC(=O)O)c3ccccc32)n1
InChIInChI=1S/C25H24N4O6/c1-15-12-16(2)28-24(27-15)35-22(23(33)34)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29(14-21(31)32)20(30)13-26-25/h3-12,22,26H,13-14H2,1-2H3,(H,31,32)(H,33,34)/t22-,25+/m1/s1
InChIKeyJKNAAXSOIGHTLX-RDGATRHJSA-N
XLogP1.89
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-1-(carboxymethyl)-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-(carboxymethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 10140418) is (2S)-2-[(5S)-1-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-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(CC(=O)O)c3ccccc32)n1.
What is the InChIKey of (2S)-2-[(5S)-1-(carboxymethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is JKNAAXSOIGHTLX-RDGATRHJSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-15-12-16(2)28-24(27-15)35-22(23(33)34)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29(14-21(31)32)20(30)13-26-25/h3-12,22,26H,13-14H2,1-2H3,(H,31,32)(H,33,34)/t22-,25+/m1/s1.
What are the key properties of (2S)-2-[(5S)-1-(carboxymethyl)-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-1-(carboxymethyl)-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 476.49 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-1-(carboxymethyl)-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 10140418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).