[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C59H82N2O10 — CID 167064940

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESC=C(CCCCCCCCCNC(=O)COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)c1)[C@@H]1[C@@H]2CC/C=C(/C)CC[C@@H]21
InChIInChI=1S/C59H82N2O10/c1-9-46(44-37-53(67-6)57(69-8)54(38-44)68-7)58(63)61-34-18-16-26-49(61)59(64)71-50(31-28-42-29-32-51(65-4)52(35-42)66-5)43-23-20-24-45(36-43)70-39-55(62)60-33-17-14-12-10-11-13-15-22-41(3)56-47-25-19-21-40(2)27-30-48(47)56/h20-21,23-24,29,32,35-38,46-50,56H,3,9-19,22,25-28,30-31,33-34,39H2,1-2,4-8H3,(H,60,62)/b40-21-/t46-,47+,48-,49-,50+,56+/m0/s1
InChIKeyUJFBYPUJVVBVNS-KCIRDZABSA-N
MW979.31 g/mol
LogP12.08
Rot. Bonds28

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 167064940) has the molecular formula C59H82N2O10 and a molecular weight of 979.31 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID167064940
Molecular FormulaC59H82N2O10
Molecular Weight979.31 g/mol
Exact Mass978.60
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESC=C(CCCCCCCCCNC(=O)COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)c1)[C@@H]1[C@@H]2CC/C=C(/C)CC[C@@H]21
InChIInChI=1S/C59H82N2O10/c1-9-46(44-37-53(67-6)57(69-8)54(38-44)68-7)58(63)61-34-18-16-26-49(61)59(64)71-50(31-28-42-29-32-51(65-4)52(35-42)66-5)43-23-20-24-45(36-43)70-39-55(62)60-33-17-14-12-10-11-13-15-22-41(3)56-47-25-19-21-40(2)27-30-48(47)56/h20-21,23-24,29,32,35-38,46-50,56H,3,9-19,22,25-28,30-31,33-34,39H2,1-2,4-8H3,(H,60,62)/b40-21-/t46-,47+,48-,49-,50+,56+/m0/s1
InChIKeyUJFBYPUJVVBVNS-KCIRDZABSA-N
XLogP12.08
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.31
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 167064940) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is C=C(CCCCCCCCCNC(=O)COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)c1)[C@@H]1[C@@H]2CC/C=C(/C)CC[C@@H]21.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is UJFBYPUJVVBVNS-KCIRDZABSA-N. The full InChI is InChI=1S/C59H82N2O10/c1-9-46(44-37-53(67-6)57(69-8)54(38-44)68-7)58(63)61-34-18-16-26-49(61)59(64)71-50(31-28-42-29-32-51(65-4)52(35-42)66-5)43-23-20-24-45(36-43)70-39-55(62)60-33-17-14-12-10-11-13-15-22-41(3)56-47-25-19-21-40(2)27-30-48(47)56/h20-21,23-24,29,32,35-38,46-50,56H,3,9-19,22,25-28,30-31,33-34,39H2,1-2,4-8H3,(H,60,62)/b40-21-/t46-,47+,48-,49-,50+,56+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 979.31 g/mol, XLogP of 12.08, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[10-[(1S,4Z,8R,9R)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]undec-10-enylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 167064940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).