4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid

C56H82F4N6O19S — CID 164797157

IUPAC4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC4C(F)C(F)C(S(=O)(=O)O)C(F)C4F)nc3)cc2N=C(N)C1
InChIInChI=1S/C56H82F4N6O19S/c1-3-13-66(84-4-2)55(69)42-35-40-8-7-39(36-44(40)64-46(61)37-42)41-9-10-43(63-38-41)56(70)65-14-5-6-45(65)54(68)62-12-16-75-18-20-77-22-24-79-26-28-81-30-32-83-34-33-82-31-29-80-27-25-78-23-21-76-19-17-74-15-11-47(67)85-52-48(57)50(59)53(86(71,72)73)51(60)49(52)58/h7-10,35-36,38,45,48-53H,3-6,11-34,37H2,1-2H3,(H2,61,64)(H,62,68)(H,71,72,73)/t45-,48?,49?,50?,51?,52?,53?/m0/s1
InChIKeyQWVHVKFWEDNKOT-DXIXBBPYSA-N
MW1251.35 g/mol
LogP3.53
Rot. Bonds43

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid (PubChem CID 164797157) has the molecular formula C56H82F4N6O19S and a molecular weight of 1251.35 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid
PubChem CID164797157
Molecular FormulaC56H82F4N6O19S
Molecular Weight1251.35 g/mol
Exact Mass1250.53
IUPAC Name4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC4C(F)C(F)C(S(=O)(=O)O)C(F)C4F)nc3)cc2N=C(N)C1
InChIInChI=1S/C56H82F4N6O19S/c1-3-13-66(84-4-2)55(69)42-35-40-8-7-39(36-44(40)64-46(61)37-42)41-9-10-43(63-38-41)56(70)65-14-5-6-45(65)54(68)62-12-16-75-18-20-77-22-24-79-26-28-81-30-32-83-34-33-82-31-29-80-27-25-78-23-21-76-19-17-74-15-11-47(67)85-52-48(57)50(59)53(86(71,72)73)51(60)49(52)58/h7-10,35-36,38,45,48-53H,3-6,11-34,37H2,1-2H3,(H2,61,64)(H,62,68)(H,71,72,73)/t45-,48?,49?,50?,51?,52?,53?/m0/s1
InChIKeyQWVHVKFWEDNKOT-DXIXBBPYSA-N
XLogP3.53
TPSA303.19 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 164797168
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
CID 163402802
(2S)-1-[5-(2-amino-4-formyl-3H-1-benzazepin-8-yl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 163402839
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[1-[[5-[2-amino-4-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-3H-1-benzazepin-8-yl]-3-pyridinyl]sulfonyl]azetidin-3-yl]-3-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 165008720
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 163402857
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171058392
2-amino-8-[4-(aminomethyl)piperidin-1-yl]-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163402701
methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
CID 169137471
[2,3,5,6-tetrafluoro-4-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[3-[(3-cyclobutyloxyoxiran-2-yl)amino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 163402762
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[2-amino-4-[propyl(1H-pyrazol-5-ylmethoxy)carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 167107032
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[2-[[2-amino-8-(1,3-thiazol-2-ylsulfamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
CID 176738641

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid?
The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid (CID 164797157) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid?
The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid is CCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC4C(F)C(F)C(S(=O)(=O)O)C(F)C4F)nc3)cc2N=C(N)C1.
What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid?
The InChIKey is QWVHVKFWEDNKOT-DXIXBBPYSA-N. The full InChI is InChI=1S/C56H82F4N6O19S/c1-3-13-66(84-4-2)55(69)42-35-40-8-7-39(36-44(40)64-46(61)37-42)41-9-10-43(63-38-41)56(70)65-14-5-6-45(65)54(68)62-12-16-75-18-20-77-22-24-79-26-28-81-30-32-83-34-33-82-31-29-80-27-25-78-23-21-76-19-17-74-15-11-47(67)85-52-48(57)50(59)53(86(71,72)73)51(60)49(52)58/h7-10,35-36,38,45,48-53H,3-6,11-34,37H2,1-2H3,(H2,61,64)(H,62,68)(H,71,72,73)/t45-,48?,49?,50?,51?,52?,53?/m0/s1.
What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid?
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid has a molecular weight of 1251.35 g/mol, XLogP of 3.53, 43 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[5-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorocyclohexane-1-sulfonic acid is sourced from PubChem (CID 164797157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).