3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride

C46H50Cl2N4O6S — CID 90370347

About 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride

3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride (PubChem CID 90370347) has the molecular formula C46H50Cl2N4O6S and a molecular weight of 857.90 g/mol. Its IUPAC name is 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride
• PubChem CID: 90370347
• Molecular Formula: C46H50Cl2N4O6S
• Molecular Weight: 857.90 g/mol
• Exact Mass: 856.28
• IUPAC Name: 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride
• SMILES: CN(CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CC1)Cc1cccc(C(=O)O)c1.Cl.Cl
• InChI: InChI=1S/C46H48N4O6S.2ClH/c1-49(28-32-6-5-9-36(27-32)46(55)56)24-25-50(38-22-23-38)29-33-7-4-8-35(26-33)42(51)48-44-41(39-10-2-3-11-40(39)57-44)43(52)47-37-20-16-31(17-21-37)13-12-30-14-18-34(19-15-30)45(53)54;;/h4-9,14-21,26-27,38H,2-3,10-13,22-25,28-29H2,1H3,(H,47,52)(H,48,51)(H,53,54)(H,55,56);2*1H
• InChIKey: UJVNICMQJYUQKE-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.90
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride?

The IUPAC name of 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride (CID 90370347) is 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride.

What is the SMILES notation for 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride?

The canonical SMILES for 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride is CN(CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CC1)Cc1cccc(C(=O)O)c1.Cl.Cl.

What is the InChIKey of 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride?

The InChIKey is UJVNICMQJYUQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O6S.2ClH/c1-49(28-32-6-5-9-36(27-32)46(55)56)24-25-50(38-22-23-38)29-33-7-4-8-35(26-33)42(51)48-44-41(39-10-2-3-11-40(39)57-44)43(52)47-37-20-16-31(17-21-37)13-12-30-14-18-34(19-15-30)45(53)54;;/h4-9,14-21,26-27,38H,2-3,10-13,22-25,28-29H2,1H3,(H,47,52)(H,48,51)(H,53,54)(H,55,56);2*1H.

What are the key properties of 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride?

3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride has a molecular weight of 857.90 g/mol, XLogP of 9.25, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 90370347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).