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

C31H30N4O5 — CID 10230546

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C31H30N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
InChIKeyVRSKDQFILRKSHK-MVSFAKPFSA-N
MW538.60 g/mol
LogP4.01
Rot. Bonds8

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 10230546) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
PubChem CID10230546
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C31H30N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
InChIKeyVRSKDQFILRKSHK-MVSFAKPFSA-N
XLogP4.01
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 10230546) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?
The InChIKey is VRSKDQFILRKSHK-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 538.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 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-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10230546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).