tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate

C42H50N2O5 — CID 59875732

About tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate

tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate (PubChem CID 59875732) has the molecular formula C42H50N2O5 and a molecular weight of 662.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
• PubChem CID: 59875732
• Molecular Formula: C42H50N2O5
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.37
• IUPAC Name: tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
• SMILES: COCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C42H50N2O5/c1-30-26-32(24-25-36(30)33-19-11-7-12-20-33)18-15-23-35(28-39(45)49-42(2,3)4)40(46)43-37(27-31-16-9-6-10-17-31)41(47)44-38(29-48-5)34-21-13-8-14-22-34/h6-14,16-17,19-22,24-26,35,37-38H,15,18,23,27-29H2,1-5H3,(H,43,46)(H,44,47)/t35-,37+,38?/m1/s1
• InChIKey: YHNQHKONCSKLJL-LSRBDUQLSA-N
• XLogP: 7.56
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate (CID 59875732) is tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate.

What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate is COCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The InChIKey is YHNQHKONCSKLJL-LSRBDUQLSA-N. The full InChI is InChI=1S/C42H50N2O5/c1-30-26-32(24-25-36(30)33-19-11-7-12-20-33)18-15-23-35(28-39(45)49-42(2,3)4)40(46)43-37(27-31-16-9-6-10-17-31)41(47)44-38(29-48-5)34-21-13-8-14-22-34/h6-14,16-17,19-22,24-26,35,37-38H,15,18,23,27-29H2,1-5H3,(H,43,46)(H,44,47)/t35-,37+,38?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate has a molecular weight of 662.87 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate is sourced from PubChem (CID 59875732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).