4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

C39H42N4O4S — CID 90377593

About 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 90377593) has the molecular formula C39H42N4O4S and a molecular weight of 662.86 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]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-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 90377593
• Molecular Formula: C39H42N4O4S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.29
• IUPAC Name: 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN[C@@H]5CN6CCC5CC6)c4)sc4c3CCCC4)cc2)cc1
• InChI: InChI=1S/C39H42N4O4S/c44-36(30-5-3-4-27(22-30)23-40-33-24-43-20-18-28(33)19-21-43)42-38-35(32-6-1-2-7-34(32)48-38)37(45)41-31-16-12-26(13-17-31)9-8-25-10-14-29(15-11-25)39(46)47/h3-5,10-17,22,28,33,40H,1-2,6-9,18-21,23-24H2,(H,41,45)(H,42,44)(H,46,47)/t33-/m1/s1
• InChIKey: BCQZUCJKHAWFJF-MGBGTMOVSA-N
• XLogP: 6.80
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]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-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 90377593) is 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]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-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]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-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN[C@@H]5CN6CCC5CC6)c4)sc4c3CCCC4)cc2)cc1.

What is the InChIKey of 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

The InChIKey is BCQZUCJKHAWFJF-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H42N4O4S/c44-36(30-5-3-4-27(22-30)23-40-33-24-43-20-18-28(33)19-21-43)42-38-35(32-6-1-2-7-34(32)48-38)37(45)41-31-16-12-26(13-17-31)9-8-25-10-14-29(15-11-25)39(46)47/h3-5,10-17,22,28,33,40H,1-2,6-9,18-21,23-24H2,(H,41,45)(H,42,44)(H,46,47)/t33-/m1/s1.

What are the key properties of 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 662.86 g/mol, XLogP of 6.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 90377593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).