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

C42H40N4O7S — CID 90377860

About 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 90377860) has the molecular formula C42H40N4O7S and a molecular weight of 744.87 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• PubChem CID: 90377860
• Molecular Formula: C42H40N4O7S
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.26
• IUPAC Name: 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)CCCC(=O)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)c1cccnc1
• InChI: InChI=1S/C42H40N4O7S/c47-36(11-4-12-37(48)49)46(33-8-5-23-43-25-33)26-29-6-3-7-31(24-29)39(50)45-41-38(34-9-1-2-10-35(34)54-41)40(51)44-32-21-17-28(18-22-32)14-13-27-15-19-30(20-16-27)42(52)53/h3,5-8,15-25H,1-2,4,9-14,26H2,(H,44,51)(H,45,50)(H,48,49)(H,52,53)
• InChIKey: PJRPLASQZDHSNI-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 166.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid (CID 90377860) is 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid is O=C(O)CCCC(=O)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)c1cccnc1.

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

The InChIKey is PJRPLASQZDHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O7S/c47-36(11-4-12-37(48)49)46(33-8-5-23-43-25-33)26-29-6-3-7-31(24-29)39(50)45-41-38(34-9-1-2-10-35(34)54-41)40(51)44-32-21-17-28(18-22-32)14-13-27-15-19-30(20-16-27)42(52)53/h3,5-8,15-25H,1-2,4,9-14,26H2,(H,44,51)(H,45,50)(H,48,49)(H,52,53).

What are the key properties of 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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-[[4-carboxybutanoyl(pyridin-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 744.87 g/mol, XLogP of 7.80, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-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 90377860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).