dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate

C40H48N2O4 — CID 138973731

About dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate

dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate (PubChem CID 138973731) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate
• PubChem CID: 138973731
• Molecular Formula: C40H48N2O4
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.36
• IUPAC Name: dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate
• SMILES: COC(=O)CC(CCC(CC(=O)OC)N(Cc1ccccc1)[C@@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C40H48N2O4/c1-31(35-21-13-7-14-22-35)41(29-33-17-9-5-10-18-33)37(27-39(43)45-3)25-26-38(28-40(44)46-4)42(30-34-19-11-6-12-20-34)32(2)36-23-15-8-16-24-36/h5-24,31-32,37-38H,25-30H2,1-4H3/t31-,32+,37?,38?
• InChIKey: BUGISTMQPIUDJV-QPCZUBORSA-N
• XLogP: 8.16
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate?

The IUPAC name of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate (CID 138973731) is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate.

What is the SMILES notation for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate?

The canonical SMILES for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate is COC(=O)CC(CCC(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]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate?

The InChIKey is BUGISTMQPIUDJV-QPCZUBORSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-31(35-21-13-7-14-22-35)41(29-33-17-9-5-10-18-33)37(27-39(43)45-3)25-26-38(28-40(44)46-4)42(30-34-19-11-6-12-20-34)32(2)36-23-15-8-16-24-36/h5-24,31-32,37-38H,25-30H2,1-4H3/t31-,32+,37?,38?.

What are the key properties of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate?

dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate has a molecular weight of 620.83 g/mol, XLogP of 8.16, 17 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]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate is sourced from PubChem (CID 138973731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).