3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide

C122H162Cl2N8O20 — CID 158585396

About 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide (PubChem CID 158585396) has the molecular formula C122H162Cl2N8O20 and a molecular weight of 2131.58 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide
• PubChem CID: 158585396
• Molecular Formula: C122H162Cl2N8O20
• Molecular Weight: 2131.58 g/mol
• Exact Mass: 2129.13
• IUPAC Name: 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide
• SMILES: CC(=O)C[C@H](CC(=O)[C@H](COCCOCCC(C)(C)C)NC(=O)CCCCNc1cc(C)ccn1)c1ccc(-c2cccc3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@@H](COCCOCCOCCOCCC(C)(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCC(C)(C)C)c(Cl)c2)c1
• InChI: InChI=1S/C46H60N2O8.C43H55N3O5.C33H47Cl2N3O7/c1-34-20-22-47-39(30-34)12-6-8-15-44(50)48-42(33-56-29-28-55-27-26-54-25-24-53-23-21-46(2,3)4)43(49)31-38(32-45(51)52)35-16-18-37(19-17-35)41-14-9-11-36-10-5-7-13-40(36)41;1-31-20-23-45-41(27-31)44-22-9-8-15-42(49)46-39(30-51-26-25-50-24-21-43(3,4)5)40(48)29-36(28-32(2)47)33-16-18-35(19-17-33)38-14-10-12-34-11-6-7-13-37(34)38;1-23-8-11-37-29(17-23)36-10-6-5-7-30(40)38-22-26(39)18-24(21-31(41)42)25-19-27(34)32(28(35)20-25)45-16-15-44-14-13-43-12-9-33(2,3)4/h5,7,9-11,13-14,16-20,22,30,38,42H,6,8,12,15,21,23-29,31-33H2,1-4H3,(H,48,50)(H,51,52);6-7,10-14,16-20,23,27,36,39H,8-9,15,21-22,24-26,28-30H2,1-5H3,(H,44,45)(H,46,49);8,11,17,19-20,24H,5-7,9-10,12-16,18,21-22H2,1-4H3,(H,36,37)(H,38,40)(H,41,42)/t38-,42-;36-,39+;/m01./s1
• InChIKey: HTTMKSZDJLQWIB-PNGKMDJZSA-N
• XLogP: 23.06
• TPSA: 375.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 69
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.58
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide?

The IUPAC name of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide (CID 158585396) is 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide.

What is the SMILES notation for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide?

The canonical SMILES for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide is CC(=O)C[C@H](CC(=O)[C@H](COCCOCCC(C)(C)C)NC(=O)CCCCNc1cc(C)ccn1)c1ccc(-c2cccc3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@@H](COCCOCCOCCOCCC(C)(C)C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCC(C)(C)C)c(Cl)c2)c1.

What is the InChIKey of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide?

The InChIKey is HTTMKSZDJLQWIB-PNGKMDJZSA-N. The full InChI is InChI=1S/C46H60N2O8.C43H55N3O5.C33H47Cl2N3O7/c1-34-20-22-47-39(30-34)12-6-8-15-44(50)48-42(33-56-29-28-55-27-26-54-25-24-53-23-21-46(2,3)4)43(49)31-38(32-45(51)52)35-16-18-37(19-17-35)41-14-9-11-36-10-5-7-13-40(36)41;1-31-20-23-45-41(27-31)44-22-9-8-15-42(49)46-39(30-51-26-25-50-24-21-43(3,4)5)40(48)29-36(28-32(2)47)33-16-18-35(19-17-33)38-14-10-12-34-11-6-7-13-37(34)38;1-23-8-11-37-29(17-23)36-10-6-5-7-30(40)38-22-26(39)18-24(21-31(41)42)25-19-27(34)32(28(35)20-25)45-16-15-44-14-13-43-12-9-33(2,3)4/h5,7,9-11,13-14,16-20,22,30,38,42H,6,8,12,15,21,23-29,31-33H2,1-4H3,(H,48,50)(H,51,52);6-7,10-14,16-20,23,27,36,39H,8-9,15,21-22,24-26,28-30H2,1-5H3,(H,44,45)(H,46,49);8,11,17,19-20,24H,5-7,9-10,12-16,18,21-22H2,1-4H3,(H,36,37)(H,38,40)(H,41,42)/t38-,42-;36-,39+;/m01./s1.

What are the key properties of 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide?

3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide has a molecular weight of 2131.58 g/mol, XLogP of 23.06, 69 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]phenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;(3S,6S)-7-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;N-[(2S,5R)-1-[2-(3,3-dimethylbutoxy)ethoxy]-5-(4-naphthalen-1-ylphenyl)-3,7-dioxooctan-2-yl]-5-[(4-methyl-2-pyridinyl)amino]pentanamide is sourced from PubChem (CID 158585396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).