N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane

C41H75N9O12S — CID 144543534

About N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane

N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane (PubChem CID 144543534) has the molecular formula C41H75N9O12S and a molecular weight of 918.17 g/mol. Its IUPAC name is N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
• PubChem CID: 144543534
• Molecular Formula: C41H75N9O12S
• Molecular Weight: 918.17 g/mol
• Exact Mass: 917.53
• IUPAC Name: N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
• SMILES: CC.[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC)C(N)=O)C1=O
• InChI: InChI=1S/C39H69N9O12S.C2H6/c1-29(40)6-5-27-61-31-28-37(54)48(39(31)56)18-12-35(52)43-13-4-3-7-30(38(41)55)47-36(53)11-10-34(51)46-17-22-60-26-25-59-21-16-45-33(50)9-8-32(49)44-15-20-58-24-23-57-19-14-42-2;1-2/h30-31,40,42H,3-28H2,1-2H3,(H2,41,55)(H,43,52)(H,44,49)(H,45,50)(H,46,51)(H,47,53);1-2H3/b40-29+
• InChIKey: CNDKNOIJDHNGIF-RVCHCRRDSA-N
• XLogP: -0.47
• TPSA: 298.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.17
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane?

The IUPAC name of N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane (CID 144543534) is N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane.

What is the SMILES notation for N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane?

The canonical SMILES for N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane is CC.[H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCCC(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC)C(N)=O)C1=O.

What is the InChIKey of N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane?

The InChIKey is CNDKNOIJDHNGIF-RVCHCRRDSA-N. The full InChI is InChI=1S/C39H69N9O12S.C2H6/c1-29(40)6-5-27-61-31-28-37(54)48(39(31)56)18-12-35(52)43-13-4-3-7-30(38(41)55)47-36(53)11-10-34(51)46-17-22-60-26-25-59-21-16-45-33(50)9-8-32(49)44-15-20-58-24-23-57-19-14-42-2;1-2/h30-31,40,42H,3-28H2,1-2H3,(H2,41,55)(H,43,52)(H,44,49)(H,45,50)(H,46,51)(H,47,53);1-2H3/b40-29+;.

What are the key properties of N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane?

N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane has a molecular weight of 918.17 g/mol, XLogP of -0.47, 39 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane is sourced from PubChem (CID 144543534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).