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

C41H38N2O4 — CID 10326572

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

2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid (PubChem CID 10326572) has the molecular formula C41H38N2O4 and a molecular weight of 622.76 g/mol. Its IUPAC name is 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid
• PubChem CID: 10326572
• Molecular Formula: C41H38N2O4
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1
• InChI: InChI=1S/C41H38N2O4/c44-38(25-31-15-9-17-33(24-31)34-18-10-19-36(26-34)41(47)42-27-39(45)46)43(28-30-13-5-2-6-14-30)40-35(23-29-11-3-1-4-12-29)22-21-32-16-7-8-20-37(32)40/h1-20,24,26,35,40H,21-23,25,27-28H2,(H,42,47)(H,45,46)
• InChIKey: QOZUQJAVIGMMCV-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid (CID 10326572) is 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(-c2cccc(CC(=O)N(Cc3ccccc3)C3c4ccccc4CCC3Cc3ccccc3)c2)c1.

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

The InChIKey is QOZUQJAVIGMMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O4/c44-38(25-31-15-9-17-33(24-31)34-18-10-19-36(26-34)41(47)42-27-39(45)46)43(28-30-13-5-2-6-14-30)40-35(23-29-11-3-1-4-12-29)22-21-32-16-7-8-20-37(32)40/h1-20,24,26,35,40H,21-23,25,27-28H2,(H,42,47)(H,45,46).

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

2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid has a molecular weight of 622.76 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 10326572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).