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

C50H55N3O6S — CID 90370201

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(C(C)C)C5CCC(C(=O)OCc6ccccc6)CC5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C50H55N3O6S/c1-33(2)53(42-28-24-39(25-29-42)50(57)59-32-36-10-5-4-6-11-36)31-37-12-9-13-40(30-37)46(54)52-48-45(43-14-7-8-15-44(43)60-48)47(55)51-41-26-20-35(21-27-41)17-16-34-18-22-38(23-19-34)49(56)58-3/h4-6,9-13,18-23,26-27,30,33,39,42H,7-8,14-17,24-25,28-29,31-32H2,1-3H3,(H,51,55)(H,52,54)
InChIKeySAZWGAGZIQICQA-UHFFFAOYSA-N
MW826.07 g/mol
LogP10.22
Rot. Bonds15

About 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

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 (PubChem CID 90370201) has the molecular formula C50H55N3O6S and a molecular weight of 826.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90370201
Molecular FormulaC50H55N3O6S
Molecular Weight826.07 g/mol
Exact Mass825.38
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(C(C)C)C5CCC(C(=O)OCc6ccccc6)CC5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C50H55N3O6S/c1-33(2)53(42-28-24-39(25-29-42)50(57)59-32-36-10-5-4-6-11-36)31-37-12-9-13-40(30-37)46(54)52-48-45(43-14-7-8-15-44(43)60-48)47(55)51-41-26-20-35(21-27-41)17-16-34-18-22-38(23-19-34)49(56)58-3/h4-6,9-13,18-23,26-27,30,33,39,42H,7-8,14-17,24-25,28-29,31-32H2,1-3H3,(H,51,55)(H,52,54)
InChIKeySAZWGAGZIQICQA-UHFFFAOYSA-N
XLogP10.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.07
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-[(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
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-[[pentan-3-yl(propyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 121257720
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-[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-[[3-(diethylamino)propyl-methylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 72715385
ethoxy-[4-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylamino]-4-oxobutyl]-oxophosphanium
CID 90377595
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
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
1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid
CID 90377762
4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
CID 158907939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(C(C)C)C5CCC(C(=O)OCc6ccccc6)CC5)c4)sc4c3CCCC4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SAZWGAGZIQICQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N3O6S/c1-33(2)53(42-28-24-39(25-29-42)50(57)59-32-36-10-5-4-6-11-36)31-37-12-9-13-40(30-37)46(54)52-48-45(43-14-7-8-15-44(43)60-48)47(55)51-41-26-20-35(21-27-41)17-16-34-18-22-38(23-19-34)49(56)58-3/h4-6,9-13,18-23,26-27,30,33,39,42H,7-8,14-17,24-25,28-29,31-32H2,1-3H3,(H,51,55)(H,52,54).
What are the key properties of 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?
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 has a molecular weight of 826.07 g/mol, XLogP of 10.22, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90370201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).