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

C30H34N4O4 — CID 18396002

IUPACpyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate
SMILESCC(CC(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C30H34N4O4/c1-21(16-28(35)37-20-24-14-8-9-15-32-24)29(31)30(36)33-26(18-23-12-6-3-7-13-23)27-19-25(34-38-27)17-22-10-4-2-5-11-22/h2-15,21,26-27,29H,16-20,31H2,1H3,(H,33,36)/t21?,26?,27?,29-/m0/s1
InChIKeyYBVNCFJZNMLBMF-WMXCXXPKSA-N
MW514.63 g/mol
LogP3.59
Rot. Bonds12

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

pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate (PubChem CID 18396002) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate
PubChem CID18396002
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namepyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate
SMILESCC(CC(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C30H34N4O4/c1-21(16-28(35)37-20-24-14-8-9-15-32-24)29(31)30(36)33-26(18-23-12-6-3-7-13-23)27-19-25(34-38-27)17-22-10-4-2-5-11-22/h2-15,21,26-27,29H,16-20,31H2,1H3,(H,33,36)/t21?,26?,27?,29-/m0/s1
InChIKeyYBVNCFJZNMLBMF-WMXCXXPKSA-N
XLogP3.59
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate?
The IUPAC name of pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate (CID 18396002) is pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate.
What is the SMILES notation for pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate?
The canonical SMILES for pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate is CC(CC(=O)OCc1ccccn1)[C@H](N)C(=O)NC(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1.
What is the InChIKey of pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate?
The InChIKey is YBVNCFJZNMLBMF-WMXCXXPKSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-21(16-28(35)37-20-24-14-8-9-15-32-24)29(31)30(36)33-26(18-23-12-6-3-7-13-23)27-19-25(34-38-27)17-22-10-4-2-5-11-22/h2-15,21,26-27,29H,16-20,31H2,1H3,(H,33,36)/t21?,26?,27?,29-/m0/s1.
What are the key properties of pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate?
pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate has a molecular weight of 514.63 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (4S)-4-amino-5-[[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]amino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 18396002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).