(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid

C34H42N2O5 — CID 59875794

About (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid

(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid (PubChem CID 59875794) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
• PubChem CID: 59875794
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
• SMILES: COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)C)c1ccccc1
• InChI: InChI=1S/C34H42N2O5/c1-23(2)32(34(40)35-30(22-41-4)27-15-9-6-10-16-27)36-33(39)28(21-31(37)38)17-11-12-25-18-19-29(24(3)20-25)26-13-7-5-8-14-26/h5-10,13-16,18-20,23,28,30,32H,11-12,17,21-22H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/t28-,30?,32+/m1/s1
• InChIKey: QLUCAQWQMYINBA-LSUJFNKPSA-N
• XLogP: 5.72
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?

The IUPAC name of (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid (CID 59875794) is (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid is COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)C)c1ccccc1.

What is the InChIKey of (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?

The InChIKey is QLUCAQWQMYINBA-LSUJFNKPSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-23(2)32(34(40)35-30(22-41-4)27-15-9-6-10-16-27)36-33(39)28(21-31(37)38)17-11-12-25-18-19-29(24(3)20-25)26-13-7-5-8-14-26/h5-10,13-16,18-20,23,28,30,32H,11-12,17,21-22H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/t28-,30?,32+/m1/s1.

What are the key properties of (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?

(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid has a molecular weight of 558.72 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 59875794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).