methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

C49H62N4O8S — CID 90377837

About methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate

methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 90377837) has the molecular formula C49H62N4O8S and a molecular weight of 867.12 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• PubChem CID: 90377837
• Molecular Formula: C49H62N4O8S
• Molecular Weight: 867.12 g/mol
• Exact Mass: 866.43
• IUPAC Name: methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
• SMILES: CCOC(=O)CCC(=O)N(CCOC)CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(CC)CC
• InChI: InChI=1S/C49H62N4O8S/c1-6-40(7-2)53(29-28-52(30-31-59-4)43(54)26-27-44(55)61-8-3)33-36-12-11-13-38(32-36)46(56)51-48-45(41-14-9-10-15-42(41)62-48)47(57)50-39-24-20-35(21-25-39)17-16-34-18-22-37(23-19-34)49(58)60-5/h11-13,18-25,32,40H,6-10,14-17,26-31,33H2,1-5H3,(H,50,57)(H,51,56)
• InChIKey: LDXXYAAVQQIUMS-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.12
LogP ≤ 5	8.51
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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 90377837) is methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is CCOC(=O)CCC(=O)N(CCOC)CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C(CC)CC.

What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

The InChIKey is LDXXYAAVQQIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N4O8S/c1-6-40(7-2)53(29-28-52(30-31-59-4)43(54)26-27-44(55)61-8-3)33-36-12-11-13-38(32-36)46(56)51-48-45(41-14-9-10-15-42(41)62-48)47(57)50-39-24-20-35(21-25-39)17-16-34-18-22-37(23-19-34)49(58)60-5/h11-13,18-25,32,40H,6-10,14-17,26-31,33H2,1-5H3,(H,50,57)(H,51,56).

What are the key properties of methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?

methyl 4-[2-[4-[[2-[[3-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 867.12 g/mol, XLogP of 8.51, 23 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-[[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 90377837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).