benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate

C36H34N4O5 — CID 90720269

IUPACbenzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
SMILESN#CC(NC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H34N4O5/c37-25-32(29-16-10-19-31(24-29)45-30-17-8-3-9-18-30)38-35(42)33-20-11-23-39(36(43)44-26-28-14-6-2-7-15-28)40(33)34(41)22-21-27-12-4-1-5-13-27/h1-10,12-19,24,32-33H,11,20-23,26H2,(H,38,42)/t32?,33-/m0/s1
InChIKeyACARYJDGANKLCC-OBOZPERJSA-N
MW602.69 g/mol
LogP6.34
Rot. Bonds10

About benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate

benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate (PubChem CID 90720269) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
PubChem CID90720269
Molecular FormulaC36H34N4O5
Molecular Weight602.69 g/mol
Exact Mass602.25
IUPAC Namebenzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
SMILESN#CC(NC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H34N4O5/c37-25-32(29-16-10-19-31(24-29)45-30-17-8-3-9-18-30)38-35(42)33-20-11-23-39(36(43)44-26-28-14-6-2-7-15-28)40(33)34(41)22-21-27-12-4-1-5-13-27/h1-10,12-19,24,32-33H,11,20-23,26H2,(H,38,42)/t32?,33-/m0/s1
InChIKeyACARYJDGANKLCC-OBOZPERJSA-N
XLogP6.34
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate (CID 90720269) is benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate is N#CC(NC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1C(=O)CCc1ccccc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
The InChIKey is ACARYJDGANKLCC-OBOZPERJSA-N. The full InChI is InChI=1S/C36H34N4O5/c37-25-32(29-16-10-19-31(24-29)45-30-17-8-3-9-18-30)38-35(42)33-20-11-23-39(36(43)44-26-28-14-6-2-7-15-28)40(33)34(41)22-21-27-12-4-1-5-13-27/h1-10,12-19,24,32-33H,11,20-23,26H2,(H,38,42)/t32?,33-/m0/s1.
What are the key properties of benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate?
benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate is sourced from PubChem (CID 90720269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).