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

C45H55ClN4O7S — CID 162327872

IUPAC4-[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
SMILESCCC(CC)N(CCN(CC)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.Cl
InChIInChI=1S/C45H54N4O7S.ClH/c1-4-36(5-2)49(27-26-48(6-3)39(50)24-25-40(51)52)29-32-10-9-11-34(28-32)42(53)47-44-41(37-12-7-8-13-38(37)57-44)43(54)46-35-22-18-31(19-23-35)15-14-30-16-20-33(21-17-30)45(55)56;/h9-11,16-23,28,36H,4-8,12-15,24-27,29H2,1-3H3,(H,46,54)(H,47,53)(H,51,52)(H,55,56);1H
InChIKeyFKFZDLGLCUACIF-UHFFFAOYSA-N
MW831.48 g/mol
LogP8.74
Rot. Bonds20

About 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

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 (PubChem CID 162327872) has the molecular formula C45H55ClN4O7S and a molecular weight of 831.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162327872
Molecular FormulaC45H55ClN4O7S
Molecular Weight831.48 g/mol
Exact Mass830.35
IUPAC Name4-[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
SMILESCCC(CC)N(CCN(CC)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.Cl
InChIInChI=1S/C45H54N4O7S.ClH/c1-4-36(5-2)49(27-26-48(6-3)39(50)24-25-40(51)52)29-32-10-9-11-34(28-32)42(53)47-44-41(37-12-7-8-13-38(37)57-44)43(54)46-35-22-18-31(19-23-35)15-14-30-16-20-33(21-17-30)45(55)56;/h9-11,16-23,28,36H,4-8,12-15,24-27,29H2,1-3H3,(H,46,54)(H,47,53)(H,51,52)(H,55,56);1H
InChIKeyFKFZDLGLCUACIF-UHFFFAOYSA-N
XLogP8.74
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.48
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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
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-[[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(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
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
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
4-[2-[4-[[2-[[3-[[4-carboxybutanoyl(pyridin-3-yl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 90377860
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-[2-(cyclopropylamino)ethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 121257731
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)N(CCN(CC)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1.Cl.
What is the InChIKey of 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?
The InChIKey is FKFZDLGLCUACIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O7S.ClH/c1-4-36(5-2)49(27-26-48(6-3)39(50)24-25-40(51)52)29-32-10-9-11-34(28-32)42(53)47-44-41(37-12-7-8-13-38(37)57-44)43(54)46-35-22-18-31(19-23-35)15-14-30-16-20-33(21-17-30)45(55)56;/h9-11,16-23,28,36H,4-8,12-15,24-27,29H2,1-3H3,(H,46,54)(H,47,53)(H,51,52)(H,55,56);1H.
What are the key properties of 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?
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 has a molecular weight of 831.48 g/mol, XLogP of 8.74, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162327872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).