N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C53H99N13O15 — CID 90943673

About N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 90943673) has the molecular formula C53H99N13O15 and a molecular weight of 1158.45 g/mol. Its IUPAC name is N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 90943673
• Molecular Formula: C53H99N13O15
• Molecular Weight: 1158.45 g/mol
• Exact Mass: 1157.74
• IUPAC Name: N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
• SMILES: CC(N=O)C(C)(C)NCC(CNC(C)(C)C(C)N=O)NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCCC(N)=O)C(=O)NCCCCCC(N)=O
• InChI: InChI=1S/C53H99N13O15/c1-39(65-76)52(3,4)61-35-41(36-62-53(5,6)40(2)66-77)63-47(71)22-16-23-48(72)64-42(51(75)60-26-13-8-10-19-44(55)68)17-11-14-25-56-45(69)20-15-21-46(70)58-27-29-78-31-34-81-38-50(74)59-28-30-79-32-33-80-37-49(73)57-24-12-7-9-18-43(54)67/h39-42,61-62H,7-38H2,1-6H3,(H2,54,67)(H2,55,68)(H,56,69)(H,57,73)(H,58,70)(H,59,74)(H,60,75)(H,63,71)(H,64,72)
• InChIKey: ZVZKZFYDTVNDOY-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 409.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.45
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 90943673) is N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is CC(N=O)C(C)(C)NCC(CNC(C)(C)C(C)N=O)NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCCC(N)=O)C(=O)NCCCCCC(N)=O.

What is the InChIKey of N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is ZVZKZFYDTVNDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99N13O15/c1-39(65-76)52(3,4)61-35-41(36-62-53(5,6)40(2)66-77)63-47(71)22-16-23-48(72)64-42(51(75)60-26-13-8-10-19-44(55)68)17-11-14-25-56-45(69)20-15-21-46(70)58-27-29-78-31-34-81-38-50(74)59-28-30-79-32-33-80-37-49(73)57-24-12-7-9-18-43(54)67/h39-42,61-62H,7-38H2,1-6H3,(H2,54,67)(H2,55,68)(H,56,69)(H,57,73)(H,58,70)(H,59,74)(H,60,75)(H,63,71)(H,64,72).

What are the key properties of N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?

N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1158.45 g/mol, XLogP of 0.25, 54 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 90943673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).