4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid

C46H56N4O7S — CID 90377641

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

4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid (PubChem CID 90377641) has the molecular formula C46H56N4O7S and a molecular weight of 809.04 g/mol. Its IUPAC name is 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid
• PubChem CID: 90377641
• Molecular Formula: C46H56N4O7S
• Molecular Weight: 809.04 g/mol
• Exact Mass: 808.39
• IUPAC Name: 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid
• SMILES: CCC(CC)N(CCN(CC)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1
• InChI: InChI=1S/C46H56N4O7S/c1-4-37(5-2)50(28-27-49(6-3)40(51)25-26-41(52)53)30-33-13-10-14-35(29-33)43(54)48-45-42(38-15-7-8-16-39(38)58-45)44(55)47-36-23-19-32(20-24-36)12-9-11-31-17-21-34(22-18-31)46(56)57/h10,13-14,17-24,29,37H,4-9,11-12,15-16,25-28,30H2,1-3H3,(H,47,55)(H,48,54)(H,52,53)(H,56,57)
• InChIKey: TXMGNGHJVAKDGR-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.04
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid (CID 90377641) is 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid.

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

The canonical SMILES for 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid is CCC(CC)N(CCN(CC)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.

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

The InChIKey is TXMGNGHJVAKDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O7S/c1-4-37(5-2)50(28-27-49(6-3)40(51)25-26-41(52)53)30-33-13-10-14-35(29-33)43(54)48-45-42(38-15-7-8-16-39(38)58-45)44(55)47-36-23-19-32(20-24-36)12-9-11-31-17-21-34(22-18-31)46(56)57/h10,13-14,17-24,29,37H,4-9,11-12,15-16,25-28,30H2,1-3H3,(H,47,55)(H,48,54)(H,52,53)(H,56,57).

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

4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid has a molecular weight of 809.04 g/mol, XLogP of 8.71, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid is sourced from PubChem (CID 90377641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).