methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C47H55N5O7S — CID 90377688

About methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 90377688) has the molecular formula C47H55N5O7S and a molecular weight of 834.05 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• PubChem CID: 90377688
• Molecular Formula: C47H55N5O7S
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.38
• IUPAC Name: methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• SMILES: COC(=O)CN(C)CC(=O)N1CCC(N(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)OC)cc5)cc3)CCCC4)c2)C2CC2)CC1
• InChI: InChI=1S/C47H55N5O7S/c1-50(30-42(54)58-2)29-41(53)51-25-23-38(24-26-51)52(37-21-22-37)28-33-7-6-8-35(27-33)44(55)49-46-43(39-9-4-5-10-40(39)60-46)45(56)48-36-19-15-32(16-20-36)12-11-31-13-17-34(18-14-31)47(57)59-3/h6-8,13-20,27,37-38H,4-5,9-12,21-26,28-30H2,1-3H3,(H,48,56)(H,49,55)
• InChIKey: DSDCWBPPNWLGTA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 90377688) is methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is COC(=O)CN(C)CC(=O)N1CCC(N(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)OC)cc5)cc3)CCCC4)c2)C2CC2)CC1.

What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The InChIKey is DSDCWBPPNWLGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N5O7S/c1-50(30-42(54)58-2)29-41(53)51-25-23-38(24-26-51)52(37-21-22-37)28-33-7-6-8-35(27-33)44(55)49-46-43(39-9-4-5-10-40(39)60-46)45(56)48-36-19-15-32(16-20-36)12-11-31-13-17-34(18-14-31)47(57)59-3/h6-8,13-20,27,37-38H,4-5,9-12,21-26,28-30H2,1-3H3,(H,48,56)(H,49,55).

What are the key properties of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 834.05 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 90377688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).