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

C30H27ClN4O4 — CID 10187261

IUPAC(2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)c3ccccc32)n1
InChIInChI=1S/C30H27ClN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
InChIKeyGGEVZGHUELFPFK-OFSOJUDTSA-N
MW543.02 g/mol
LogP4.66
Rot. Bonds7

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

(2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 10187261) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID10187261
Molecular FormulaC30H27ClN4O4
Molecular Weight543.02 g/mol
Exact Mass542.17
IUPAC Name(2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)c3ccccc32)n1
InChIInChI=1S/C30H27ClN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
InChIKeyGGEVZGHUELFPFK-OFSOJUDTSA-N
XLogP4.66
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 10187261) is (2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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(Cc3cccc(Cl)c3)c3ccccc32)n1.
What is the InChIKey of (2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is GGEVZGHUELFPFK-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1.
What are the key properties of (2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-1-[(3-chlorophenyl)methyl]-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 543.02 g/mol, XLogP of 4.66, 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-[(3-chlorophenyl)methyl]-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 10187261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).