2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid

C42H40N4O4S — CID 152771097

About 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid

2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid (PubChem CID 152771097) has the molecular formula C42H40N4O4S and a molecular weight of 696.87 g/mol. Its IUPAC name is 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid
• PubChem CID: 152771097
• Molecular Formula: C42H40N4O4S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.28
• IUPAC Name: 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid
• SMILES: Cc1ccc(OCc2nnc(Sc3ccc(CN(OCCc4ccccc4)c4ccc(CC(=O)O)cc4)cc3)n2-c2ccccc2)c2c1CCC2
• InChI: InChI=1S/C42H40N4O4S/c1-30-15-24-39(38-14-8-13-37(30)38)49-29-40-43-44-42(46(40)35-11-6-3-7-12-35)51-36-22-18-33(19-23-36)28-45(50-26-25-31-9-4-2-5-10-31)34-20-16-32(17-21-34)27-41(47)48/h2-7,9-12,15-24H,8,13-14,25-29H2,1H3,(H,47,48)
• InChIKey: NZDYLZVTHMSVSH-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid (CID 152771097) is 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid is Cc1ccc(OCc2nnc(Sc3ccc(CN(OCCc4ccccc4)c4ccc(CC(=O)O)cc4)cc3)n2-c2ccccc2)c2c1CCC2.

What is the InChIKey of 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid?

The InChIKey is NZDYLZVTHMSVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O4S/c1-30-15-24-39(38-14-8-13-37(30)38)49-29-40-43-44-42(46(40)35-11-6-3-7-12-35)51-36-22-18-33(19-23-36)28-45(50-26-25-31-9-4-2-5-10-31)34-20-16-32(17-21-34)27-41(47)48/h2-7,9-12,15-24H,8,13-14,25-29H2,1H3,(H,47,48).

What are the key properties of 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid?

2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid has a molecular weight of 696.87 g/mol, XLogP of 8.60, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methyl-(2-phenylethoxy)amino]phenyl]acetic acid is sourced from PubChem (CID 152771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).