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

C64H96N10O20 — CID 121449667

IUPACtert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
SMILESCCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)ccc(OC)c1=O
InChIInChI=1S/C64H96N10O20/c1-12-16-39-90-71-46(24-28-50(85-8)59(71)80)55(76)65-32-21-37-69(57(78)48-26-30-52(87-10)61(82)73(48)92-41-18-14-3)36-20-23-45(54(75)67-34-43-89-44-35-68-63(84)94-64(5,6)7)70(58(79)49-27-31-53(88-11)62(83)74(49)93-42-19-15-4)38-22-33-66-56(77)47-25-29-51(86-9)60(81)72(47)91-40-17-13-2/h24-31,45H,12-23,32-44H2,1-11H3,(H,65,76)(H,66,77)(H,67,75)(H,68,84)
InChIKeyQWVOCGKKEGEVJA-UHFFFAOYSA-N
MW1325.52 g/mol
LogP3.31
Rot. Bonds44

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

tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (PubChem CID 121449667) has the molecular formula C64H96N10O20 and a molecular weight of 1325.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
PubChem CID121449667
Molecular FormulaC64H96N10O20
Molecular Weight1325.52 g/mol
Exact Mass1324.68
IUPAC Nametert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
SMILESCCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)N(CCCNC(=O)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)ccc(OC)c1=O
InChIInChI=1S/C64H96N10O20/c1-12-16-39-90-71-46(24-28-50(85-8)59(71)80)55(76)65-32-21-37-69(57(78)48-26-30-52(87-10)61(82)73(48)92-41-18-14-3)36-20-23-45(54(75)67-34-43-89-44-35-68-63(84)94-64(5,6)7)70(58(79)49-27-31-53(88-11)62(83)74(49)93-42-19-15-4)38-22-33-66-56(77)47-25-29-51(86-9)60(81)72(47)91-40-17-13-2/h24-31,45H,12-23,32-44H2,1-11H3,(H,65,76)(H,66,77)(H,67,75)(H,68,84)
InChIKeyQWVOCGKKEGEVJA-UHFFFAOYSA-N
XLogP3.31
TPSA337.32 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.52
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-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-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate (CID 121449667) is tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-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-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-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-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-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)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)C(=O)c2ccc(OC)c(=O)n2OCCCC)ccc(OC)c1=O.
What is the InChIKey of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?
The InChIKey is QWVOCGKKEGEVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N10O20/c1-12-16-39-90-71-46(24-28-50(85-8)59(71)80)55(76)65-32-21-37-69(57(78)48-26-30-52(87-10)61(82)73(48)92-41-18-14-3)36-20-23-45(54(75)67-34-43-89-44-35-68-63(84)94-64(5,6)7)70(58(79)49-27-31-53(88-11)62(83)74(49)93-42-19-15-4)38-22-33-66-56(77)47-25-29-51(86-9)60(81)72(47)91-40-17-13-2/h24-31,45H,12-23,32-44H2,1-11H3,(H,65,76)(H,66,77)(H,67,75)(H,68,84).
What are the key properties of tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 1325.52 g/mol, XLogP of 3.31, 44 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 121449667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).