[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C64H83N3O14 — CID 161164861

IUPAC[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESC=C1CCC[C@H](N2C(=O)c3cccc(OCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)Nc4cccc([C@@H](CCc5ccc(C)c(C)c5)OC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)c4)c3C2=O)C(=O)C1
InChIInChI=1S/C64H83N3O14/c1-7-64(5,6)59(72)62(75)66-32-11-8-23-53(66)63(76)81-55(30-28-46-27-26-44(3)45(4)40-46)47-18-15-19-48(41-47)65-57(71)31-29-49(68)20-9-12-33-77-35-37-79-38-36-78-34-13-10-21-50(69)42-80-56-25-16-22-51-58(56)61(74)67(60(51)73)52-24-14-17-43(2)39-54(52)70/h15-16,18-19,22,25-27,40-41,52-53,55H,2,7-14,17,20-21,23-24,28-39,42H2,1,3-6H3,(H,65,71)/t52-,53-,55+/m0/s1
InChIKeyYUZTXJQXONKILY-XLHAOBBASA-N
MW1118.37 g/mol
LogP9.90
Rot. Bonds33

About [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 161164861) has the molecular formula C64H83N3O14 and a molecular weight of 1118.37 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID161164861
Molecular FormulaC64H83N3O14
Molecular Weight1118.37 g/mol
Exact Mass1117.59
IUPAC Name[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESC=C1CCC[C@H](N2C(=O)c3cccc(OCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)Nc4cccc([C@@H](CCc5ccc(C)c(C)c5)OC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)c4)c3C2=O)C(=O)C1
InChIInChI=1S/C64H83N3O14/c1-7-64(5,6)59(72)62(75)66-32-11-8-23-53(66)63(76)81-55(30-28-46-27-26-44(3)45(4)40-46)47-18-15-19-48(41-47)65-57(71)31-29-49(68)20-9-12-33-77-35-37-79-38-36-78-34-13-10-21-50(69)42-80-56-25-16-22-51-58(56)61(74)67(60(51)73)52-24-14-17-43(2)39-54(52)70/h15-16,18-19,22,25-27,40-41,52-53,55H,2,7-14,17,20-21,23-24,28-39,42H2,1,3-6H3,(H,65,71)/t52-,53-,55+/m0/s1
InChIKeyYUZTXJQXONKILY-XLHAOBBASA-N
XLogP9.90
TPSA218.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.37
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 161164861) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is C=C1CCC[C@H](N2C(=O)c3cccc(OCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(=O)Nc4cccc([C@@H](CCc5ccc(C)c(C)c5)OC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)c4)c3C2=O)C(=O)C1.
What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is YUZTXJQXONKILY-XLHAOBBASA-N. The full InChI is InChI=1S/C64H83N3O14/c1-7-64(5,6)59(72)62(75)66-32-11-8-23-53(66)63(76)81-55(30-28-46-27-26-44(3)45(4)40-46)47-18-15-19-48(41-47)65-57(71)31-29-49(68)20-9-12-33-77-35-37-79-38-36-78-34-13-10-21-50(69)42-80-56-25-16-22-51-58(56)61(74)67(60(51)73)52-24-14-17-43(2)39-54(52)70/h15-16,18-19,22,25-27,40-41,52-53,55H,2,7-14,17,20-21,23-24,28-39,42H2,1,3-6H3,(H,65,71)/t52-,53-,55+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1118.37 g/mol, XLogP of 9.90, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[[8-[2-[2-[6-[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 161164861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).