methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate

C44H60N4O5S — CID 161499731

IUPACmethyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate
SMILESCCC(CC)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCN4CCCCC4)cc2)CCCC3)c1)C(=O)CCC(C)(C)C(=O)OC
InChIInChI=1S/C44H60N4O5S/c1-6-35(7-2)48(38(49)24-25-44(3,4)43(52)53-5)30-32-15-13-17-33(29-32)40(50)46-42-39(36-18-9-10-19-37(36)54-42)41(51)45-34-22-20-31(21-23-34)16-14-28-47-26-11-8-12-27-47/h13,15,17,20-23,29,35H,6-12,14,16,18-19,24-28,30H2,1-5H3,(H,45,51)(H,46,50)
InChIKeyWGRIWPJTPKXXHG-UHFFFAOYSA-N
MW757.05 g/mol
LogP9.05
Rot. Bonds17

About methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate

methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate (PubChem CID 161499731) has the molecular formula C44H60N4O5S and a molecular weight of 757.05 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate
PubChem CID161499731
Molecular FormulaC44H60N4O5S
Molecular Weight757.05 g/mol
Exact Mass756.43
IUPAC Namemethyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate
SMILESCCC(CC)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCN4CCCCC4)cc2)CCCC3)c1)C(=O)CCC(C)(C)C(=O)OC
InChIInChI=1S/C44H60N4O5S/c1-6-35(7-2)48(38(49)24-25-44(3,4)43(52)53-5)30-32-15-13-17-33(29-32)40(50)46-42-39(36-18-9-10-19-37(36)54-42)41(51)45-34-22-20-31(21-23-34)16-14-28-47-26-11-8-12-27-47/h13,15,17,20-23,29,35H,6-12,14,16,18-19,24-28,30H2,1-5H3,(H,45,51)(H,46,50)
InChIKeyWGRIWPJTPKXXHG-UHFFFAOYSA-N
XLogP9.05
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.05
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate with MolForge

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Related Compounds

4-[3-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]propyl]benzoic acid
CID 90377641
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
4-[2-[4-[[2-[[3-[[2-[3-carboxypropanoyl(ethyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;hydrochloride
CID 162327872
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
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
4-[2-[4-[[2-[[3-[[2-[(4-carboxyphenyl)methyl-methylamino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
CID 160777794
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
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
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
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
4-[2-[4-[[2-[[3-[[(4-carboxy-4-methylpentanoyl)-(1-methylpiperidin-4-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-5-methylcyclohexa-1,3-dien-1-yl]ethyl]benzoic acid
CID 163648594

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate?
The IUPAC name of methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate (CID 161499731) is methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate is CCC(CC)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCN4CCCCC4)cc2)CCCC3)c1)C(=O)CCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate?
The InChIKey is WGRIWPJTPKXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O5S/c1-6-35(7-2)48(38(49)24-25-44(3,4)43(52)53-5)30-32-15-13-17-33(29-32)40(50)46-42-39(36-18-9-10-19-37(36)54-42)41(51)45-34-22-20-31(21-23-34)16-14-28-47-26-11-8-12-27-47/h13,15,17,20-23,29,35H,6-12,14,16,18-19,24-28,30H2,1-5H3,(H,45,51)(H,46,50).
What are the key properties of methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate?
methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate has a molecular weight of 757.05 g/mol, XLogP of 9.05, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxo-5-[pentan-3-yl-[[3-[[3-[[4-(3-piperidin-1-ylpropyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]pentanoate is sourced from PubChem (CID 161499731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).