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

C44H51ClN4O8S — CID 162333736

IUPAC4-[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
SMILESCN(CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CCOCC1)C(=O)CCC(=O)O.Cl
InChIInChI=1S/C44H50N4O8S.ClH/c1-47(38(49)19-20-39(50)51)23-24-48(35-21-25-56-26-22-35)28-31-5-4-6-33(27-31)41(52)46-43-40(36-7-2-3-8-37(36)57-43)42(53)45-34-17-13-30(14-18-34)10-9-29-11-15-32(16-12-29)44(54)55;/h4-6,11-18,27,35H,2-3,7-10,19-26,28H2,1H3,(H,45,53)(H,46,52)(H,50,51)(H,54,55);1H
InChIKeyIPQJFNDBEQIJSU-UHFFFAOYSA-N
MW831.43 g/mol
LogP7.34
Rot. Bonds17

About 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

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 (PubChem CID 162333736) has the molecular formula C44H51ClN4O8S and a molecular weight of 831.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162333736
Molecular FormulaC44H51ClN4O8S
Molecular Weight831.43 g/mol
Exact Mass830.31
IUPAC Name4-[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
SMILESCN(CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CCOCC1)C(=O)CCC(=O)O.Cl
InChIInChI=1S/C44H50N4O8S.ClH/c1-47(38(49)19-20-39(50)51)23-24-48(35-21-25-56-26-22-35)28-31-5-4-6-33(27-31)41(52)46-43-40(36-7-2-3-8-37(36)57-43)42(53)45-34-17-13-30(14-18-34)10-9-29-11-15-32(16-12-29)44(54)55;/h4-6,11-18,27,35H,2-3,7-10,19-26,28H2,1H3,(H,45,53)(H,46,52)(H,50,51)(H,54,55);1H
InChIKeyIPQJFNDBEQIJSU-UHFFFAOYSA-N
XLogP7.34
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.43
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C1CCOCC1)C(=O)CCC(=O)O.Cl.
What is the InChIKey of 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?
The InChIKey is IPQJFNDBEQIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O8S.ClH/c1-47(38(49)19-20-39(50)51)23-24-48(35-21-25-56-26-22-35)28-31-5-4-6-33(27-31)41(52)46-43-40(36-7-2-3-8-37(36)57-43)42(53)45-34-17-13-30(14-18-34)10-9-29-11-15-32(16-12-29)44(54)55;/h4-6,11-18,27,35H,2-3,7-10,19-26,28H2,1H3,(H,45,53)(H,46,52)(H,50,51)(H,54,55);1H.
What are the key properties of 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?
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 has a molecular weight of 831.43 g/mol, XLogP of 7.34, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162333736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).