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

C42H46N4O7S — CID 71519598

IUPACmethyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCOC(=O)CN(C)C(=O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C1CC1
InChIInChI=1S/C42H46N4O7S/c1-45(26-37(48)52-2)36(47)25-46(33-21-22-33)24-29-7-6-8-31(23-29)39(49)44-41-38(34-9-4-5-10-35(34)54-41)40(50)43-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)42(51)53-3/h6-8,13-20,23,33H,4-5,9-12,21-22,24-26H2,1-3H3,(H,43,50)(H,44,49)
InChIKeyVJBGMOVYSIUQID-UHFFFAOYSA-N
MW750.92 g/mol
LogP6.30
Rot. Bonds15

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

methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (PubChem CID 71519598) has the molecular formula C42H46N4O7S and a molecular weight of 750.92 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
PubChem CID71519598
Molecular FormulaC42H46N4O7S
Molecular Weight750.92 g/mol
Exact Mass750.31
IUPAC Namemethyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILESCOC(=O)CN(C)C(=O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C1CC1
InChIInChI=1S/C42H46N4O7S/c1-45(26-37(48)52-2)36(47)25-46(33-21-22-33)24-29-7-6-8-31(23-29)39(49)44-41-38(34-9-4-5-10-35(34)54-41)40(50)43-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)42(51)53-3/h6-8,13-20,23,33H,4-5,9-12,21-22,24-26H2,1-3H3,(H,43,50)(H,44,49)
InChIKeyVJBGMOVYSIUQID-UHFFFAOYSA-N
XLogP6.30
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]acetic acid
CID 90370241
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377689
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377730
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
methyl 4-[2-[4-[[2-[[3-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 121257720
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
methyl 4-[2-[4-[[2-[[3-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 72715385
2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate
CID 123187175
methyl 4-[2-[4-[[2-[[3-[[(4-phenylmethoxycarbonylcyclohexyl)-propan-2-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90370201
4-[2-[4-[[2-[[3-[[2-(carboxymethylamino)ethyl-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 90370144
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
4-[2-[4-[[2-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(oxan-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;hydrochloride
CID 162333736

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]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-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate (CID 71519598) is methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]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-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]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-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is COC(=O)CN(C)C(=O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1)C1CC1.
What is the InChIKey of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
The InChIKey is VJBGMOVYSIUQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O7S/c1-45(26-37(48)52-2)36(47)25-46(33-21-22-33)24-29-7-6-8-31(23-29)39(49)44-41-38(34-9-4-5-10-35(34)54-41)40(50)43-32-19-15-28(16-20-32)12-11-27-13-17-30(18-14-27)42(51)53-3/h6-8,13-20,23,33H,4-5,9-12,21-22,24-26H2,1-3H3,(H,43,50)(H,44,49).
What are the key properties of methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate?
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate has a molecular weight of 750.92 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 71519598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).