dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate

C41H50N2O4 — CID 11365677

IUPACdimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
SMILESCOC(=O)C[C@@H](CCC[C@H](CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C41H50N2O4/c1-32(36-22-13-7-14-23-36)42(30-34-18-9-5-10-19-34)38(28-40(44)46-3)26-17-27-39(29-41(45)47-4)43(31-35-20-11-6-12-21-35)33(2)37-24-15-8-16-25-37/h5-16,18-25,32-33,38-39H,17,26-31H2,1-4H3/t32-,33-,38-,39-/m1/s1
InChIKeyYWSWIOIEMWMQSQ-ALTGNGJPSA-N
MW634.86 g/mol
LogP8.55
Rot. Bonds18

About dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate

dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate (PubChem CID 11365677) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate.

Molecular Properties

Compound Namedimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
PubChem CID11365677
Molecular FormulaC41H50N2O4
Molecular Weight634.86 g/mol
Exact Mass634.38
IUPAC Namedimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
SMILESCOC(=O)C[C@@H](CCC[C@H](CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C41H50N2O4/c1-32(36-22-13-7-14-23-36)42(30-34-18-9-5-10-19-34)38(28-40(44)46-3)26-17-27-39(29-41(45)47-4)43(31-35-20-11-6-12-21-35)33(2)37-24-15-8-16-25-37/h5-16,18-25,32-33,38-39H,17,26-31H2,1-4H3/t32-,33-,38-,39-/m1/s1
InChIKeyYWSWIOIEMWMQSQ-ALTGNGJPSA-N
XLogP8.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate with MolForge

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Related Compounds

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
CID 102370548
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
CID 100977450
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
CID 71515079

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate?
The IUPAC name of dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate (CID 11365677) is dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate.
What is the SMILES notation for dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate?
The canonical SMILES for dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate is COC(=O)C[C@@H](CCC[C@H](CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate?
The InChIKey is YWSWIOIEMWMQSQ-ALTGNGJPSA-N. The full InChI is InChI=1S/C41H50N2O4/c1-32(36-22-13-7-14-23-36)42(30-34-18-9-5-10-19-34)38(28-40(44)46-3)26-17-27-39(29-41(45)47-4)43(31-35-20-11-6-12-21-35)33(2)37-24-15-8-16-25-37/h5-16,18-25,32-33,38-39H,17,26-31H2,1-4H3/t32-,33-,38-,39-/m1/s1.
What are the key properties of dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate?
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate has a molecular weight of 634.86 g/mol, XLogP of 8.55, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate is sourced from PubChem (CID 11365677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).