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

C39H35NO3 — CID 70012449

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

4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 70012449) has the molecular formula C39H35NO3 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid
• PubChem CID: 70012449
• Molecular Formula: C39H35NO3
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cccc(CC(=O)N(Cc3ccccc3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)cc1
• InChI: InChI=1S/C39H35NO3/c41-37(26-30-14-9-16-34(25-30)31-18-21-33(22-19-31)39(42)43)40(27-29-12-5-2-6-13-29)38-35(24-28-10-3-1-4-11-28)23-20-32-15-7-8-17-36(32)38/h1-19,21-22,25,35,38H,20,23-24,26-27H2,(H,42,43)/t35-,38-/m0/s1
• InChIKey: AZDHJUIMRQIPBQ-LFGICVIVSA-N
• XLogP: 8.17
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?

The IUPAC name of 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid (CID 70012449) is 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(CC(=O)N(Cc3ccccc3)[C@@H]3c4ccccc4CC[C@H]3Cc3ccccc3)c2)cc1.

What is the InChIKey of 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?

The InChIKey is AZDHJUIMRQIPBQ-LFGICVIVSA-N. The full InChI is InChI=1S/C39H35NO3/c41-37(26-30-14-9-16-34(25-30)31-18-21-33(22-19-31)39(42)43)40(27-29-12-5-2-6-13-29)38-35(24-28-10-3-1-4-11-28)23-20-32-15-7-8-17-36(32)38/h1-19,21-22,25,35,38H,20,23-24,26-27H2,(H,42,43)/t35-,38-/m0/s1.

What are the key properties of 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?

4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 565.71 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[benzyl-[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 70012449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).