4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid

C46H56N4O7S — CID 163648594

About 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid (PubChem CID 163648594) has the molecular formula C46H56N4O7S and a molecular weight of 809.04 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid
• PubChem CID: 163648594
• Molecular Formula: C46H56N4O7S
• Molecular Weight: 809.04 g/mol
• Exact Mass: 808.39
• IUPAC Name: 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid
• SMILES: CC1CC(CCc2ccc(C(=O)O)cc2)=CC=C1NC(=O)c1c(NC(=O)c2cccc(CN(C(=O)CCC(C)(C)C(=O)O)C3CCN(C)CC3)c2)sc2c1CCCC2
• InChI: InChI=1S/C46H56N4O7S/c1-29-26-31(13-12-30-14-17-33(18-15-30)44(54)55)16-19-37(29)47-42(53)40-36-10-5-6-11-38(36)58-43(40)48-41(52)34-9-7-8-32(27-34)28-50(35-21-24-49(4)25-22-35)39(51)20-23-46(2,3)45(56)57/h7-9,14-19,27,29,35H,5-6,10-13,20-26,28H2,1-4H3,(H,47,53)(H,48,52)(H,54,55)(H,56,57)
• InChIKey: IKHYEGSRUYRCJB-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.04
LogP ≤ 5	8.10
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-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid (CID 163648594) is 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid is CC1CC(CCc2ccc(C(=O)O)cc2)=CC=C1NC(=O)c1c(NC(=O)c2cccc(CN(C(=O)CCC(C)(C)C(=O)O)C3CCN(C)CC3)c2)sc2c1CCCC2.

What is the InChIKey of 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid?

The InChIKey is IKHYEGSRUYRCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O7S/c1-29-26-31(13-12-30-14-17-33(18-15-30)44(54)55)16-19-37(29)47-42(53)40-36-10-5-6-11-38(36)58-43(40)48-41(52)34-9-7-8-32(27-34)28-50(35-21-24-49(4)25-22-35)39(51)20-23-46(2,3)45(56)57/h7-9,14-19,27,29,35H,5-6,10-13,20-26,28H2,1-4H3,(H,47,53)(H,48,52)(H,54,55)(H,56,57).

What are the key properties of 4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid?

4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid has a molecular weight of 809.04 g/mol, XLogP of 8.10, 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-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 163648594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).