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

C35H38N4O5 — CID 11444738

IUPAC(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C35H38N4O5/c1-5-6-10-25-11-9-12-27(20-25)35(32(33(41)42)44-34-37-23(2)19-24(3)38-34)29-13-7-8-14-30(29)39(31(40)21-36-35)22-26-15-17-28(43-4)18-16-26/h7-9,11-20,32,36H,5-6,10,21-22H2,1-4H3,(H,41,42)/t32-,35+/m1/s1
InChIKeyMAJFWFWHJWCHLH-LDNVYYCDSA-N
MW594.71 g/mol
LogP5.36
Rot. Bonds11

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

(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (PubChem CID 11444738) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
PubChem CID11444738
Molecular FormulaC35H38N4O5
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
SMILESCCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIInChI=1S/C35H38N4O5/c1-5-6-10-25-11-9-12-27(20-25)35(32(33(41)42)44-34-37-23(2)19-24(3)38-34)29-13-7-8-14-30(29)39(31(40)21-36-35)22-26-15-17-28(43-4)18-16-26/h7-9,11-20,32,36H,5-6,10,21-22H2,1-4H3,(H,41,42)/t32-,35+/m1/s1
InChIKeyMAJFWFWHJWCHLH-LDNVYYCDSA-N
XLogP5.36
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-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)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The IUPAC name of (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid (CID 11444738) is (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-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)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The canonical SMILES for (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1.
What is the InChIKey of (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
The InChIKey is MAJFWFWHJWCHLH-LDNVYYCDSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-5-6-10-25-11-9-12-27(20-25)35(32(33(41)42)44-34-37-23(2)19-24(3)38-34)29-13-7-8-14-30(29)39(31(40)21-36-35)22-26-15-17-28(43-4)18-16-26/h7-9,11-20,32,36H,5-6,10,21-22H2,1-4H3,(H,41,42)/t32-,35+/m1/s1.
What are the key properties of (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid?
(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid has a molecular weight of 594.71 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5-(3-butylphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid is sourced from PubChem (CID 11444738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).