methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate

C37H34N2O4 — CID 70012246

IUPACmethyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1
InChIInChI=1S/C37H34N2O4/c1-42-37(41)32-15-8-14-30(24-32)29-13-7-11-27(22-29)23-35(40)39(25-33-19-20-38-43-33)36-31(21-26-9-3-2-4-10-26)18-17-28-12-5-6-16-34(28)36/h2-16,19-20,22,24,31,36H,17-18,21,23,25H2,1H3/t31-,36-/m0/s1
InChIKeyQUJDMMRJCRAVPJ-NWWLCHBLSA-N
MW570.69 g/mol
LogP7.25
Rot. Bonds9

About methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate

methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate (PubChem CID 70012246) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate
PubChem CID70012246
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Namemethyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1
InChIInChI=1S/C37H34N2O4/c1-42-37(41)32-15-8-14-30(24-32)29-13-7-11-27(22-29)23-35(40)39(25-33-19-20-38-43-33)36-31(21-26-9-3-2-4-10-26)18-17-28-12-5-6-16-34(28)36/h2-16,19-20,22,24,31,36H,17-18,21,23,25H2,1H3/t31-,36-/m0/s1
InChIKeyQUJDMMRJCRAVPJ-NWWLCHBLSA-N
XLogP7.25
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate (CID 70012246) is methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate?
The InChIKey is QUJDMMRJCRAVPJ-NWWLCHBLSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-42-37(41)32-15-8-14-30(24-32)29-13-7-11-27(22-29)23-35(40)39(25-33-19-20-38-43-33)36-31(21-26-9-3-2-4-10-26)18-17-28-12-5-6-16-34(28)36/h2-16,19-20,22,24,31,36H,17-18,21,23,25H2,1H3/t31-,36-/m0/s1.
What are the key properties of methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate?
methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate has a molecular weight of 570.69 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 70012246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).