N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

C62H96N8O21 — CID 169159687

IUPACN-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
SMILES[H]/N=C/[C@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)cc12
InChIInChI=1S/C62H96N8O21/c1-69-58(72)45-55(60(69)50-4-2-9-64-47-50)62(75)67-12-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-90-42-40-88-38-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-16-76-14-11-66-57(71)49-91-52-6-7-56-54(44-52)53(8-10-65-56)61(74)68-48-59(73)70-13-3-5-51(70)46-63/h2,4,6-10,44,46-47,51,55,60,63H,3,5,11-43,45,48-49H2,1H3,(H,66,71)(H,67,75)(H,68,74)/b63-46+/t51-,55+,60-/m1/s1
InChIKeyMLXKTPGWZCGVLH-RUKADOPRSA-N
MW1289.48 g/mol
LogP1.08
Rot. Bonds57

About N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide

N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (PubChem CID 169159687) has the molecular formula C62H96N8O21 and a molecular weight of 1289.48 g/mol. Its IUPAC name is N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
PubChem CID169159687
Molecular FormulaC62H96N8O21
Molecular Weight1289.48 g/mol
Exact Mass1288.67
IUPAC NameN-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide
SMILES[H]/N=C/[C@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)cc12
InChIInChI=1S/C62H96N8O21/c1-69-58(72)45-55(60(69)50-4-2-9-64-47-50)62(75)67-12-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-90-42-40-88-38-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-16-76-14-11-66-57(71)49-91-52-6-7-56-54(44-52)53(8-10-65-56)61(74)68-48-59(73)70-13-3-5-51(70)46-63/h2,4,6-10,44,46-47,51,55,60,63H,3,5,11-43,45,48-49H2,1H3,(H,66,71)(H,67,75)(H,68,74)/b63-46+/t51-,55+,60-/m1/s1
InChIKeyMLXKTPGWZCGVLH-RUKADOPRSA-N
XLogP1.08
TPSA325.23 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds57
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.48
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide (CID 169159687) is N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is [H]/N=C/[C@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)cc12.
What is the InChIKey of N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
The InChIKey is MLXKTPGWZCGVLH-RUKADOPRSA-N. The full InChI is InChI=1S/C62H96N8O21/c1-69-58(72)45-55(60(69)50-4-2-9-64-47-50)62(75)67-12-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-90-42-40-88-38-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-16-76-14-11-66-57(71)49-91-52-6-7-56-54(44-52)53(8-10-65-56)61(74)68-48-59(73)70-13-3-5-51(70)46-63/h2,4,6-10,44,46-47,51,55,60,63H,3,5,11-43,45,48-49H2,1H3,(H,66,71)(H,67,75)(H,68,74)/b63-46+/t51-,55+,60-/m1/s1.
What are the key properties of N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide?
N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide has a molecular weight of 1289.48 g/mol, XLogP of 1.08, 57 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]quinoline-4-carboxamide is sourced from PubChem (CID 169159687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).