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

C41H50N2O4 — CID 138973732

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

dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate (PubChem CID 138973732) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate
• PubChem CID: 138973732
• Molecular Formula: C41H50N2O4
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.38
• IUPAC Name: dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate
• SMILES: COC(=O)CC(CCCC(CC(=O)OC)N(Cc1ccccc1)[C@@H](C)c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: 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?
• InChIKey: YWSWIOIEMWMQSQ-LVGQRCBLSA-N
• XLogP: 8.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	8.55
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]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate?

The IUPAC name of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate (CID 138973732) is dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate.

What is the SMILES notation for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate?

The canonical SMILES for dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate is COC(=O)CC(CCCC(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]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate?

The InChIKey is YWSWIOIEMWMQSQ-LVGQRCBLSA-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?.

What are the key properties of dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate?

dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-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 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate is sourced from PubChem (CID 138973732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).