N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide

C56H82N10O13 — CID 121449680

IUPACN-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide
SMILESCCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCCCCN)N(CCCNC(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O
InChIInChI=1S/C56H82N10O13/c1-5-9-39-76-63-44(23-16-28-48(63)67)53(72)59-34-21-37-61(55(74)46-25-18-30-50(69)65(46)78-41-11-7-3)36-20-27-43(52(71)58-33-15-13-14-32-57)62(56(75)47-26-19-31-51(70)66(47)79-42-12-8-4)38-22-35-60-54(73)45-24-17-29-49(68)64(45)77-40-10-6-2/h16-19,23-26,28-31,43H,5-15,20-22,27,32-42,57H2,1-4H3,(H,58,71)(H,59,72)(H,60,73)
InChIKeyPWDHPBQSMVPPHO-UHFFFAOYSA-N
MW1103.33 g/mol
LogP2.87
Rot. Bonds39

About N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide

N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide (PubChem CID 121449680) has the molecular formula C56H82N10O13 and a molecular weight of 1103.33 g/mol. Its IUPAC name is N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide
PubChem CID121449680
Molecular FormulaC56H82N10O13
Molecular Weight1103.33 g/mol
Exact Mass1102.61
IUPAC NameN-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide
SMILESCCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCCCCN)N(CCCNC(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O
InChIInChI=1S/C56H82N10O13/c1-5-9-39-76-63-44(23-16-28-48(63)67)53(72)59-34-21-37-61(55(74)46-25-18-30-50(69)65(46)78-41-11-7-3)36-20-27-43(52(71)58-33-15-13-14-32-57)62(56(75)47-26-19-31-51(70)66(47)79-42-12-8-4)38-22-35-60-54(73)45-24-17-29-49(68)64(45)77-40-10-6-2/h16-19,23-26,28-31,43H,5-15,20-22,27,32-42,57H2,1-4H3,(H,58,71)(H,59,72)(H,60,73)
InChIKeyPWDHPBQSMVPPHO-UHFFFAOYSA-N
XLogP2.87
TPSA278.86 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.33
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide 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 N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide (CID 121449680) is N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide is CCCCOn1c(C(=O)NCCCN(CCCC(C(=O)NCCCCCN)N(CCCNC(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O.
What is the InChIKey of N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide?
The InChIKey is PWDHPBQSMVPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N10O13/c1-5-9-39-76-63-44(23-16-28-48(63)67)53(72)59-34-21-37-61(55(74)46-25-18-30-50(69)65(46)78-41-11-7-3)36-20-27-43(52(71)58-33-15-13-14-32-57)62(56(75)47-26-19-31-51(70)66(47)79-42-12-8-4)38-22-35-60-54(73)45-24-17-29-49(68)64(45)77-40-10-6-2/h16-19,23-26,28-31,43H,5-15,20-22,27,32-42,57H2,1-4H3,(H,58,71)(H,59,72)(H,60,73).
What are the key properties of N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide?
N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide has a molecular weight of 1103.33 g/mol, XLogP of 2.87, 39 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(5-aminopentylamino)-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-butoxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 121449680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).