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

C36H32N2O4 — CID 70013087

IUPAC3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1
InChIInChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41)/t30-,35-/m0/s1
InChIKeyJIVIODUNZTUQBH-QGRQJHSQSA-N
MW556.66 g/mol
LogP7.16
Rot. Bonds9

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

3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 70013087) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
PubChem CID70013087
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1
InChIInChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41)/t30-,35-/m0/s1
InChIKeyJIVIODUNZTUQBH-QGRQJHSQSA-N
XLogP7.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid (CID 70013087) is 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(CC(=O)N(Cc3ccno3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is JIVIODUNZTUQBH-QGRQJHSQSA-N. The full InChI is InChI=1S/C36H32N2O4/c39-34(22-26-10-6-12-28(21-26)29-13-7-14-31(23-29)36(40)41)38(24-32-18-19-37-42-32)35-30(20-25-8-2-1-3-9-25)17-16-27-11-4-5-15-33(27)35/h1-15,18-19,21,23,30,35H,16-17,20,22,24H2,(H,40,41)/t30-,35-/m0/s1.
What are the key properties of 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid?
3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 556.66 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 70013087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).