butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C63H108N12O9 — CID 178049944

About butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 178049944) has the molecular formula C63H108N12O9 and a molecular weight of 1177.63 g/mol. Its IUPAC name is butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 178049944
• Molecular Formula: C63H108N12O9
• Molecular Weight: 1177.63 g/mol
• Exact Mass: 1176.84
• IUPAC Name: butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: CC.CC.CCC(=O)NN(CCCCN)C(=O)NCCOCCOCCOCCNC(=O)CCCC(=O)N1CCN(c2cc(C(CC(=O)OC)CN3CCC(CCc4ccc5c(n4)NCCC5)C3)cc(-n3nc(C)cc3C)c2)CC1.CCCC
• InChI: InChI=1S/C55H86N12O9.C4H10.2C2H6/c1-5-50(68)62-66(22-7-6-18-56)55(72)59-21-29-75-31-33-76-32-30-74-28-20-57-51(69)11-8-12-52(70)65-26-24-64(25-27-65)48-35-45(36-49(38-48)67-42(3)34-41(2)61-67)46(37-53(71)73-4)40-63-23-17-43(39-63)13-15-47-16-14-44-10-9-19-58-54(44)60-47;1-3-4-2;2*1-2/h14,16,34-36,38,43,46H,5-13,15,17-33,37,39-40,56H2,1-4H3,(H,57,69)(H,58,60)(H,59,72)(H,62,68);3-4H2,1-2H3;2*1-2H3
• InChIKey: PWVCLQNPVNJWDK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 240.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.63
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 178049944) is butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is CC.CC.CCC(=O)NN(CCCCN)C(=O)NCCOCCOCCOCCNC(=O)CCCC(=O)N1CCN(c2cc(C(CC(=O)OC)CN3CCC(CCc4ccc5c(n4)NCCC5)C3)cc(-n3nc(C)cc3C)c2)CC1.CCCC.

What is the InChIKey of butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is PWVCLQNPVNJWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86N12O9.C4H10.2C2H6/c1-5-50(68)62-66(22-7-6-18-56)55(72)59-21-29-75-31-33-76-32-30-74-28-20-57-51(69)11-8-12-52(70)65-26-24-64(25-27-65)48-35-45(36-49(38-48)67-42(3)34-41(2)61-67)46(37-53(71)73-4)40-63-23-17-43(39-63)13-15-47-16-14-44-10-9-19-58-54(44)60-47;1-3-4-2;2*1-2/h14,16,34-36,38,43,46H,5-13,15,17-33,37,39-40,56H2,1-4H3,(H,57,69)(H,58,60)(H,59,72)(H,62,68);3-4H2,1-2H3;2*1-2H3.

What are the key properties of butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 1177.63 g/mol, XLogP of 7.88, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 178049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).