dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate

C42H52N2O4 — CID 138973526

IUPACdimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate
SMILESCOC(=O)CC(CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C42H52N2O4/c1-33(37-23-13-7-14-24-37)43(31-35-19-9-5-10-20-35)39(29-41(45)47-3)27-17-18-28-40(30-42(46)48-4)44(32-36-21-11-6-12-22-36)34(2)38-25-15-8-16-26-38/h5-16,19-26,33-34,39-40H,17-18,27-32H2,1-4H3/t33-,34+,39?,40?
InChIKeyFLDSMICBCBKJSK-RTTAWKOVSA-N
MW648.89 g/mol
LogP8.94
Rot. Bonds19

About dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate

dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate (PubChem CID 138973526) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate.

Molecular Properties

Compound Namedimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate
PubChem CID138973526
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Namedimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate
SMILESCOC(=O)CC(CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C42H52N2O4/c1-33(37-23-13-7-14-24-37)43(31-35-19-9-5-10-20-35)39(29-41(45)47-3)27-17-18-28-40(30-42(46)48-4)44(32-36-21-11-6-12-22-36)34(2)38-25-15-8-16-26-38/h5-16,19-26,33-34,39-40H,17-18,27-32H2,1-4H3/t33-,34+,39?,40?
InChIKeyFLDSMICBCBKJSK-RTTAWKOVSA-N
XLogP8.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate with MolForge

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Related Compounds

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CID 52948224
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methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
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Butaverine
CID 189889
methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
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1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
methyl 2-[(2S)-1-benzylpiperidin-2-yl]acetate
CID 11242072
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
Methyl 2-(dibenzylamino)-3-(3-fluorophenyl)propanoate
CID 72707699

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate?
The IUPAC name of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate (CID 138973526) is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate.
What is the SMILES notation for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate?
The canonical SMILES for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate is COC(=O)CC(CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate?
The InChIKey is FLDSMICBCBKJSK-RTTAWKOVSA-N. The full InChI is InChI=1S/C42H52N2O4/c1-33(37-23-13-7-14-24-37)43(31-35-19-9-5-10-20-35)39(29-41(45)47-3)27-17-18-28-40(30-42(46)48-4)44(32-36-21-11-6-12-22-36)34(2)38-25-15-8-16-26-38/h5-16,19-26,33-34,39-40H,17-18,27-32H2,1-4H3/t33-,34+,39?,40?.
What are the key properties of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate?
dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate has a molecular weight of 648.89 g/mol, XLogP of 8.94, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate is sourced from PubChem (CID 138973526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).