bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid

C111H166N10O19S2 — CID 54237098

IUPACbis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
SMILESCNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCCCC2CCNCC2)cc1)C(=O)O.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1.O=C(O)C(Cc1ccc(OCCCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O5S.C25H34N2O5S.C21H34N2O3.2C19H30N2O3/c30-27(31)26(29-35(32)34-21-24-9-5-3-6-10-24)20-23-11-13-25(14-12-23)33-19-7-2-1-4-8-22-15-17-28-18-16-22;28-25(29)24(27-33(30)32-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)31-17-5-4-6-20-13-15-26-16-14-20;1-22-20(21(24)25)16-18-7-9-19(10-8-18)26-15-5-3-2-4-6-17-11-13-23-14-12-17;2*1-20-18(19(22)23)14-16-5-7-17(8-6-16)24-13-3-2-4-15-9-11-21-12-10-15/h3,5-6,9-14,22,26,28-29H,1-2,4,7-8,15-21H2,(H,30,31);1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);7-10,17,20,22-23H,2-6,11-16H2,1H3,(H,24,25);2*5-8,15,18,20-21H,2-4,9-14H2,1H3,(H,22,23)
InChIKeyQNIJZVKYKGYUGS-UHFFFAOYSA-N
MW2008.73 g/mol
LogP16.14
Rot. Bonds62

About bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid

bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid (PubChem CID 54237098) has the molecular formula C111H166N10O19S2 and a molecular weight of 2008.73 g/mol. Its IUPAC name is bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid.

Molecular Properties

Compound Namebis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
PubChem CID54237098
Molecular FormulaC111H166N10O19S2
Molecular Weight2008.73 g/mol
Exact Mass2007.18
IUPAC Namebis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
SMILESCNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCCCC2CCNCC2)cc1)C(=O)O.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1.O=C(O)C(Cc1ccc(OCCCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O5S.C25H34N2O5S.C21H34N2O3.2C19H30N2O3/c30-27(31)26(29-35(32)34-21-24-9-5-3-6-10-24)20-23-11-13-25(14-12-23)33-19-7-2-1-4-8-22-15-17-28-18-16-22;28-25(29)24(27-33(30)32-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)31-17-5-4-6-20-13-15-26-16-14-20;1-22-20(21(24)25)16-18-7-9-19(10-8-18)26-15-5-3-2-4-6-17-11-13-23-14-12-17;2*1-20-18(19(22)23)14-16-5-7-17(8-6-16)24-13-3-2-4-15-9-11-21-12-10-15/h3,5-6,9-14,22,26,28-29H,1-2,4,7-8,15-21H2,(H,30,31);1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);7-10,17,20,22-23H,2-6,11-16H2,1H3,(H,24,25);2*5-8,15,18,20-21H,2-4,9-14H2,1H3,(H,22,23)
InChIKeyQNIJZVKYKGYUGS-UHFFFAOYSA-N
XLogP16.14
TPSA405.55 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds62
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.73
LogP ≤ 516.14
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163861673
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 126579719
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
CID 20663624
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 167020129
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
CID 170274231

Frequently Asked Questions

What is the IUPAC name of bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid?
The IUPAC name of bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid (CID 54237098) is bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid.
What is the SMILES notation for bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid?
The canonical SMILES for bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid is CNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.CNC(Cc1ccc(OCCCCCCC2CCNCC2)cc1)C(=O)O.O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1.O=C(O)C(Cc1ccc(OCCCCCCC2CCNCC2)cc1)NS(=O)OCc1ccccc1.
What is the InChIKey of bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid?
The InChIKey is QNIJZVKYKGYUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S.C25H34N2O5S.C21H34N2O3.2C19H30N2O3/c30-27(31)26(29-35(32)34-21-24-9-5-3-6-10-24)20-23-11-13-25(14-12-23)33-19-7-2-1-4-8-22-15-17-28-18-16-22;28-25(29)24(27-33(30)32-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)31-17-5-4-6-20-13-15-26-16-14-20;1-22-20(21(24)25)16-18-7-9-19(10-8-18)26-15-5-3-2-4-6-17-11-13-23-14-12-17;2*1-20-18(19(22)23)14-16-5-7-17(8-6-16)24-13-3-2-4-15-9-11-21-12-10-15/h3,5-6,9-14,22,26,28-29H,1-2,4,7-8,15-21H2,(H,30,31);1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29);7-10,17,20,22-23H,2-6,11-16H2,1H3,(H,24,25);2*5-8,15,18,20-21H,2-4,9-14H2,1H3,(H,22,23).
What are the key properties of bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid?
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid has a molecular weight of 2008.73 g/mol, XLogP of 16.14, 62 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid is sourced from PubChem (CID 54237098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).