pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate

C30H34N4O4 — CID 18392864

IUPACpyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(C(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CON=C1Cc1ccccc1
InChIInChI=1S/C30H34N4O4/c1-30(2,29(36)37-19-23-15-9-10-16-32-23)27(31)28(35)33-25(17-21-11-5-3-6-12-21)24-20-38-34-26(24)18-22-13-7-4-8-14-22/h3-16,24-25,27H,17-20,31H2,1-2H3,(H,33,35)/t24?,25?,27-/m1/s1
InChIKeyPCXIFDTZNGIFDV-JYPDZDFGSA-N
MW514.63 g/mol
LogP3.45
Rot. Bonds11

About pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate

pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate (PubChem CID 18392864) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate
PubChem CID18392864
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namepyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(C(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CON=C1Cc1ccccc1
InChIInChI=1S/C30H34N4O4/c1-30(2,29(36)37-19-23-15-9-10-16-32-23)27(31)28(35)33-25(17-21-11-5-3-6-12-21)24-20-38-34-26(24)18-22-13-7-4-8-14-22/h3-16,24-25,27H,17-20,31H2,1-2H3,(H,33,35)/t24?,25?,27-/m1/s1
InChIKeyPCXIFDTZNGIFDV-JYPDZDFGSA-N
XLogP3.45
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate (CID 18392864) is pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate is CC(C)(C(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CON=C1Cc1ccccc1.
What is the InChIKey of pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is PCXIFDTZNGIFDV-JYPDZDFGSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-30(2,29(36)37-19-23-15-9-10-16-32-23)27(31)28(35)33-25(17-21-11-5-3-6-12-21)24-20-38-34-26(24)18-22-13-7-4-8-14-22/h3-16,24-25,27H,17-20,31H2,1-2H3,(H,33,35)/t24?,25?,27-/m1/s1.
What are the key properties of pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate?
pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 514.63 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (3S)-3-amino-4-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-4-yl)-2-phenylethyl]amino]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 18392864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).