3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide

C38H43N3O4 — CID 58782844

IUPAC3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc2ccccc2c1)N(C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C38H43N3O4/c1-39-24-34(21-27-15-17-29-11-7-9-13-31(29)19-27)41(2)25-33(20-26-14-16-28-10-6-8-12-30(28)18-26)40-38(42)32-22-35(43-3)37(45-5)36(23-32)44-4/h6-19,22-23,33-34,39H,20-21,24-25H2,1-5H3,(H,40,42)/t33-,34+/m0/s1
InChIKeyHALSQHDPHWWURT-SZAHLOSFSA-N
MW605.78 g/mol
LogP6.12
Rot. Bonds14

About 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide (PubChem CID 58782844) has the molecular formula C38H43N3O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
PubChem CID58782844
Molecular FormulaC38H43N3O4
Molecular Weight605.78 g/mol
Exact Mass605.33
IUPAC Name3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
SMILESCNC[C@@H](Cc1ccc2ccccc2c1)N(C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C38H43N3O4/c1-39-24-34(21-27-15-17-29-11-7-9-13-31(29)19-27)41(2)25-33(20-26-14-16-28-10-6-8-12-30(28)18-26)40-38(42)32-22-35(43-3)37(45-5)36(23-32)44-4/h6-19,22-23,33-34,39H,20-21,24-25H2,1-5H3,(H,40,42)/t33-,34+/m0/s1
InChIKeyHALSQHDPHWWURT-SZAHLOSFSA-N
XLogP6.12
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide (CID 58782844) is 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide is CNC[C@@H](Cc1ccc2ccccc2c1)N(C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide?
The InChIKey is HALSQHDPHWWURT-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H43N3O4/c1-39-24-34(21-27-15-17-29-11-7-9-13-31(29)19-27)41(2)25-33(20-26-14-16-28-10-6-8-12-30(28)18-26)40-38(42)32-22-35(43-3)37(45-5)36(23-32)44-4/h6-19,22-23,33-34,39H,20-21,24-25H2,1-5H3,(H,40,42)/t33-,34+/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide has a molecular weight of 605.78 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-1-[methyl-[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 58782844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).