tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate

C64H96N10O16 — CID 121449706

About tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (PubChem CID 121449706) has the molecular formula C64H96N10O16 and a molecular weight of 1261.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
• PubChem CID: 121449706
• Molecular Formula: C64H96N10O16
• Molecular Weight: 1261.53 g/mol
• Exact Mass: 1260.70
• IUPAC Name: tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
• SMILES: CCCCOc1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2ccn(C)c(=O)c2OCCCC)C(=O)c2ccn(C)c(=O)c2OCCCC)C(=O)c2ccn(C)c(=O)c2OCCCC)ccn(C)c1=O
• InChI: InChI=1S/C64H96N10O16/c1-12-16-39-86-50-45(24-35-69(8)59(50)80)54(75)65-28-21-33-73(57(78)47-26-37-71(10)61(82)52(47)88-41-18-14-3)32-20-23-49(56(77)67-30-43-85-44-31-68-63(84)90-64(5,6)7)74(58(79)48-27-38-72(11)62(83)53(48)89-42-19-15-4)34-22-29-66-55(76)46-25-36-70(9)60(81)51(46)87-40-17-13-2/h24-27,35-38,49H,12-23,28-34,39-44H2,1-11H3,(H,65,75)(H,66,76)(H,67,77)(H,68,84)
• InChIKey: CWEIKNGRNJMGAW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 300.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.53
LogP ≤ 5	5.23
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[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (CID 121449706) is tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate is CCCCOc1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2ccn(C)c(=O)c2OCCCC)C(=O)c2ccn(C)c(=O)c2OCCCC)C(=O)c2ccn(C)c(=O)c2OCCCC)ccn(C)c1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

The InChIKey is CWEIKNGRNJMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N10O16/c1-12-16-39-86-50-45(24-35-69(8)59(50)80)54(75)65-28-21-33-73(57(78)47-26-37-71(10)61(82)52(47)88-41-18-14-3)32-20-23-49(56(77)67-30-43-85-44-31-68-63(84)90-64(5,6)7)74(58(79)48-27-38-72(11)62(83)53(48)89-42-19-15-4)34-22-29-66-55(76)46-25-36-70(9)60(81)51(46)87-40-17-13-2/h24-27,35-38,49H,12-23,28-34,39-44H2,1-11H3,(H,65,75)(H,66,76)(H,67,77)(H,68,84).

What are the key properties of tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 1261.53 g/mol, XLogP of 5.23, 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[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 121449706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).