3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide

C163H224Cl4N10O28 — CID 158850406

About 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide

3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide (PubChem CID 158850406) has the molecular formula C163H224Cl4N10O28 and a molecular weight of 2913.44 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide
• PubChem CID: 158850406
• Molecular Formula: C163H224Cl4N10O28
• Molecular Weight: 2913.44 g/mol
• Exact Mass: 2909.52
• IUPAC Name: 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide
• SMILES: CC(=O)C[C@H](CC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCC(C)(C)C)c3ccccc23)cc1.CC(=O)C[C@H](CC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)C)c3ccccc23)cc1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCCCCCCCC(C)(C)C)c(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCC(C)(C)C)c(Cl)c2)c1
• InChI: InChI=1S/C47H62N2O8.C44H56N2O6.C37H55Cl2N3O9.C35H51Cl2N3O5/c1-35(2)20-22-53-23-24-54-25-26-55-27-28-56-29-30-57-46-18-17-43(44-10-6-7-11-45(44)46)39-15-13-38(14-16-39)40(32-37(4)50)33-42(51)34-49-47(52)12-8-5-9-41-31-36(3)19-21-48-41;1-32-20-22-45-37(28-32)10-6-9-13-43(49)46-31-38(48)30-36(29-33(2)47)34-14-16-35(17-15-34)39-18-19-42(41-12-8-7-11-40(39)41)52-27-26-51-25-24-50-23-21-44(3,4)5;1-27-8-11-41-33(21-27)40-10-6-5-7-34(44)42-26-30(43)22-28(25-35(45)46)29-23-31(38)36(32(39)24-29)51-20-19-50-18-17-49-16-15-48-14-13-47-12-9-37(2,3)4;1-25-14-17-39-31(19-25)38-16-11-9-13-32(42)40-24-28(41)20-26(23-33(43)44)27-21-29(36)34(30(37)22-27)45-18-12-8-6-5-7-10-15-35(2,3)4/h6-7,10-11,13-19,21,31,35,40H,5,8-9,12,20,22-30,32-34H2,1-4H3,(H,49,52);7-8,11-12,14-20,22,28,36H,6,9-10,13,21,23-27,29-31H2,1-5H3,(H,46,49);8,11,21,23-24,28H,5-7,9-10,12-20,22,25-26H2,1-4H3,(H,40,41)(H,42,44)(H,45,46);14,17,19,21-22,26H,5-13,15-16,18,20,23-24H2,1-4H3,(H,38,39)(H,40,42)(H,43,44)/t40-;36-;;/m11../s1
• InChIKey: IZJLTHBRWAXIPA-QYYKEDEFSA-N
• XLogP: 32.12
• TPSA: 498.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 101
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2913.44
LogP ≤ 5	32.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide?

The IUPAC name of 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide (CID 158850406) is 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide.

What is the SMILES notation for 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide?

The canonical SMILES for 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide is CC(=O)C[C@H](CC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCC(C)(C)C)c3ccccc23)cc1.CC(=O)C[C@H](CC(=O)CNC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)C)c3ccccc23)cc1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCCCCCCCC(C)(C)C)c(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCOCCOCCC(C)(C)C)c(Cl)c2)c1.

What is the InChIKey of 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide?

The InChIKey is IZJLTHBRWAXIPA-QYYKEDEFSA-N. The full InChI is InChI=1S/C47H62N2O8.C44H56N2O6.C37H55Cl2N3O9.C35H51Cl2N3O5/c1-35(2)20-22-53-23-24-54-25-26-55-27-28-56-29-30-57-46-18-17-43(44-10-6-7-11-45(44)46)39-15-13-38(14-16-39)40(32-37(4)50)33-42(51)34-49-47(52)12-8-5-9-41-31-36(3)19-21-48-41;1-32-20-22-45-37(28-32)10-6-9-13-43(49)46-31-38(48)30-36(29-33(2)47)34-14-16-35(17-15-34)39-18-19-42(41-12-8-7-11-40(39)41)52-27-26-51-25-24-50-23-21-44(3,4)5;1-27-8-11-41-33(21-27)40-10-6-5-7-34(44)42-26-30(43)22-28(25-35(45)46)29-23-31(38)36(32(39)24-29)51-20-19-50-18-17-49-16-15-48-14-13-47-12-9-37(2,3)4;1-25-14-17-39-31(19-25)38-16-11-9-13-32(42)40-24-28(41)20-26(23-33(43)44)27-21-29(36)34(30(37)22-27)45-18-12-8-6-5-7-10-15-35(2,3)4/h6-7,10-11,13-19,21,31,35,40H,5,8-9,12,20,22-30,32-34H2,1-4H3,(H,49,52);7-8,11-12,14-20,22,28,36H,6,9-10,13,21,23-27,29-31H2,1-5H3,(H,46,49);8,11,21,23-24,28H,5-7,9-10,12-20,22,25-26H2,1-4H3,(H,40,41)(H,42,44)(H,45,46);14,17,19,21-22,26H,5-13,15-16,18,20,23-24H2,1-4H3,(H,38,39)(H,40,42)(H,43,44)/t40-;36-;;/m11../s1.

What are the key properties of 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide?

3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide has a molecular weight of 2913.44 g/mol, XLogP of 32.12, 101 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;3-[3,5-dichloro-4-(9,9-dimethyldecoxy)phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;N-[(4R)-4-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(4R)-4-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2,6-dioxoheptyl]-5-(4-methyl-2-pyridinyl)pentanamide is sourced from PubChem (CID 158850406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).