4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride

C35H36ClNO6 — CID 72714920

IUPAC4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCC(=O)N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H35NO6.ClH/c37-33(20-21-34(38)39)36(24-28-16-18-31(19-17-28)35(40)41)23-22-30-8-4-5-9-32(30)42-25-29-14-12-27(13-15-29)11-10-26-6-2-1-3-7-26;/h1-9,12-19H,10-11,20-25H2,(H,38,39)(H,40,41);1H
InChIKeyJFXGTZALRSFZLU-UHFFFAOYSA-N
MW602.13 g/mol
LogP6.61
Rot. Bonds15

About 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride

4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 72714920) has the molecular formula C35H36ClNO6 and a molecular weight of 602.13 g/mol. Its IUPAC name is 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID72714920
Molecular FormulaC35H36ClNO6
Molecular Weight602.13 g/mol
Exact Mass601.22
IUPAC Name4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCC(=O)N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H35NO6.ClH/c37-33(20-21-34(38)39)36(24-28-16-18-31(19-17-28)35(40)41)23-22-30-8-4-5-9-32(30)42-25-29-14-12-27(13-15-29)11-10-26-6-2-1-3-7-26;/h1-9,12-19H,10-11,20-25H2,(H,38,39)(H,40,41);1H
InChIKeyJFXGTZALRSFZLU-UHFFFAOYSA-N
XLogP6.61
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (CID 72714920) is 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)CCC(=O)N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is JFXGTZALRSFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO6.ClH/c37-33(20-21-34(38)39)36(24-28-16-18-31(19-17-28)35(40)41)23-22-30-8-4-5-9-32(30)42-25-29-14-12-27(13-15-29)11-10-26-6-2-1-3-7-26;/h1-9,12-19H,10-11,20-25H2,(H,38,39)(H,40,41);1H.
What are the key properties of 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 602.13 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxypropanoyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 72714920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).