4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C39H42N4O6S — CID 90370144

About 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 90370144) has the molecular formula C39H42N4O6S and a molecular weight of 694.85 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 90370144
• Molecular Formula: C39H42N4O6S
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.28
• IUPAC Name: 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)CNCCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CC1
• InChI: InChI=1S/C39H42N4O6S/c44-34(45)23-40-20-21-43(31-18-19-31)24-27-4-3-5-29(22-27)36(46)42-38-35(32-6-1-2-7-33(32)50-38)37(47)41-30-16-12-26(13-17-30)9-8-25-10-14-28(15-11-25)39(48)49/h3-5,10-17,22,31,40H,1-2,6-9,18-21,23-24H2,(H,41,47)(H,42,46)(H,44,45)(H,48,49)
• InChIKey: WHYMAWVDPODXOM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 90370144) is 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is O=C(O)CNCCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CC1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is WHYMAWVDPODXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O6S/c44-34(45)23-40-20-21-43(31-18-19-31)24-27-4-3-5-29(22-27)36(46)42-38-35(32-6-1-2-7-33(32)50-38)37(47)41-30-16-12-26(13-17-30)9-8-25-10-14-28(15-11-25)39(48)49/h3-5,10-17,22,31,40H,1-2,6-9,18-21,23-24H2,(H,41,47)(H,42,46)(H,44,45)(H,48,49).

What are the key properties of 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 694.85 g/mol, XLogP of 6.25, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 90370144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).