tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate

C60H88N10O16 — CID 121449704

About tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (PubChem CID 121449704) has the molecular formula C60H88N10O16 and a molecular weight of 1205.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
• PubChem CID: 121449704
• Molecular Formula: C60H88N10O16
• Molecular Weight: 1205.42 g/mol
• Exact Mass: 1204.64
• IUPAC Name: tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
• SMILES: CCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O
• InChI: InChI=1S/C60H88N10O16/c1-8-12-39-82-67-46(23-16-28-50(67)71)55(76)61-32-21-37-65(57(78)48-25-18-30-52(73)69(48)84-41-14-10-3)36-20-27-45(54(75)63-34-43-81-44-35-64-59(80)86-60(5,6)7)66(58(79)49-26-19-31-53(74)70(49)85-42-15-11-4)38-22-33-62-56(77)47-24-17-29-51(72)68(47)83-40-13-9-2/h16-19,23-26,28-31,45H,8-15,20-22,27,32-44H2,1-7H3,(H,61,76)(H,62,77)(H,63,75)(H,64,80)
• InChIKey: BXKYBFTWTWLNCV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 300.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (CID 121449704) is tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate is CCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The InChIKey is BXKYBFTWTWLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88N10O16/c1-8-12-39-82-67-46(23-16-28-50(67)71)55(76)61-32-21-37-65(57(78)48-25-18-30-52(73)69(48)84-41-14-10-3)36-20-27-45(54(75)63-34-43-81-44-35-64-59(80)86-60(5,6)7)66(58(79)49-26-19-31-53(74)70(49)85-42-15-11-4)38-22-33-62-56(77)47-24-17-29-51(72)68(47)83-40-13-9-2/h16-19,23-26,28-31,45H,8-15,20-22,27,32-44H2,1-7H3,(H,61,76)(H,62,77)(H,63,75)(H,64,80).

What are the key properties of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 1205.42 g/mol, XLogP of 3.28, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 121449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).