[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C42H57N3O10 — CID 44584914

IUPAC[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(C)(C)N)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C42H57N3O10/c1-9-31(29-23-36(51-6)39(53-8)37(24-29)52-7)40(47)45-20-11-10-15-32(45)41(48)55-33(18-16-27-17-19-34(49-4)35(21-27)50-5)28-13-12-14-30(22-28)54-25-38(46)44-26-42(2,3)43/h12-14,17,19,21-24,31-33H,9-11,15-16,18,20,25-26,43H2,1-8H3,(H,44,46)/t31-,32-,33+/m0/s1
InChIKeyXAOUUEWENBRREJ-XFCANUNOSA-N
MW763.93 g/mol
LogP5.75
Rot. Bonds19

About [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 44584914) has the molecular formula C42H57N3O10 and a molecular weight of 763.93 g/mol. Its IUPAC name is [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID44584914
Molecular FormulaC42H57N3O10
Molecular Weight763.93 g/mol
Exact Mass763.40
IUPAC Name[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(C)(C)N)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C42H57N3O10/c1-9-31(29-23-36(51-6)39(53-8)37(24-29)52-7)40(47)45-20-11-10-15-32(45)41(48)55-33(18-16-27-17-19-34(49-4)35(21-27)50-5)28-13-12-14-30(22-28)54-25-38(46)44-26-42(2,3)43/h12-14,17,19,21-24,31-33H,9-11,15-16,18,20,25-26,43H2,1-8H3,(H,44,46)/t31-,32-,33+/m0/s1
InChIKeyXAOUUEWENBRREJ-XFCANUNOSA-N
XLogP5.75
TPSA157.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)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)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 44584914) is [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCC(C)(C)N)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is XAOUUEWENBRREJ-XFCANUNOSA-N. The full InChI is InChI=1S/C42H57N3O10/c1-9-31(29-23-36(51-6)39(53-8)37(24-29)52-7)40(47)45-20-11-10-15-32(45)41(48)55-33(18-16-27-17-19-34(49-4)35(21-27)50-5)28-13-12-14-30(22-28)54-25-38(46)44-26-42(2,3)43/h12-14,17,19,21-24,31-33H,9-11,15-16,18,20,25-26,43H2,1-8H3,(H,44,46)/t31-,32-,33+/m0/s1.
What are the key properties of [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 763.93 g/mol, XLogP of 5.75, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 44584914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).