ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate

C39H43N3O5 — CID 10189508

IUPACethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate
SMILESCCOC(=O)c1c(OC)cc(C(=O)N[C@H](CN[C@H](CNC)Cc2cccc3ccccc23)Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C39H43N3O5/c1-5-47-39(44)37-35(45-3)22-30(23-36(37)46-4)38(43)42-32(21-29-17-11-15-27-13-7-9-19-34(27)29)25-41-31(24-40-2)20-28-16-10-14-26-12-6-8-18-33(26)28/h6-19,22-23,31-32,40-41H,5,20-21,24-25H2,1-4H3,(H,42,43)/t31-,32-/m0/s1
InChIKeyAAOCYLUJABQQNY-ACHIHNKUSA-N
MW633.79 g/mol
LogP5.95
Rot. Bonds15

About ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate

ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate (PubChem CID 10189508) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate
PubChem CID10189508
Molecular FormulaC39H43N3O5
Molecular Weight633.79 g/mol
Exact Mass633.32
IUPAC Nameethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate
SMILESCCOC(=O)c1c(OC)cc(C(=O)N[C@H](CN[C@H](CNC)Cc2cccc3ccccc23)Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C39H43N3O5/c1-5-47-39(44)37-35(45-3)22-30(23-36(37)46-4)38(43)42-32(21-29-17-11-15-27-13-7-9-19-34(27)29)25-41-31(24-40-2)20-28-16-10-14-26-12-6-8-18-33(26)28/h6-19,22-23,31-32,40-41H,5,20-21,24-25H2,1-4H3,(H,42,43)/t31-,32-/m0/s1
InChIKeyAAOCYLUJABQQNY-ACHIHNKUSA-N
XLogP5.95
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

4-hydroxy-3,5-dimethoxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
CID 10144796
3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
CID 10302134
3,4,5-trimethoxy-N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
CID 10232205
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzohydrazide
CID 91683229
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
naphthalen-1-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 7906497
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
naphthalen-1-ylmethyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899325
2,3-dimethoxy-N-[(2S)-2-methyl-3-naphthalen-1-ylpropyl]benzamide
CID 100531776

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate?
The IUPAC name of ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate (CID 10189508) is ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate?
The canonical SMILES for ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate is CCOC(=O)c1c(OC)cc(C(=O)N[C@H](CN[C@H](CNC)Cc2cccc3ccccc23)Cc2cccc3ccccc23)cc1OC.
What is the InChIKey of ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate?
The InChIKey is AAOCYLUJABQQNY-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-5-47-39(44)37-35(45-3)22-30(23-36(37)46-4)38(43)42-32(21-29-17-11-15-27-13-7-9-19-34(27)29)25-41-31(24-40-2)20-28-16-10-14-26-12-6-8-18-33(26)28/h6-19,22-23,31-32,40-41H,5,20-21,24-25H2,1-4H3,(H,42,43)/t31-,32-/m0/s1.
What are the key properties of ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate?
ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate has a molecular weight of 633.79 g/mol, XLogP of 5.95, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethoxy-4-[[(2S)-1-[[(2S)-1-(methylamino)-3-naphthalen-1-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 10189508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).