(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid

C35H48N2O8 — CID 10304599

About (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid (PubChem CID 10304599) has the molecular formula C35H48N2O8 and a molecular weight of 624.78 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
• PubChem CID: 10304599
• Molecular Formula: C35H48N2O8
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.34
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)C
• InChI: InChI=1S/C35H48N2O8/c1-20(2)32(37-30(40)14-23-13-22(21(3)38)11-12-29(23)44-10)33(43)36-27(18-31(41)42)28(39)19-45-26-16-24(34(4,5)6)15-25(17-26)35(7,8)9/h11-13,15-17,20,27,32H,14,18-19H2,1-10H3,(H,36,43)(H,37,40)(H,41,42)/t27-,32-/m0/s1
• InChIKey: QHXLBMSMZGJNKH-UCGGBYDDSA-N
• XLogP: 4.78
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid (CID 10304599) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid?

The InChIKey is QHXLBMSMZGJNKH-UCGGBYDDSA-N. The full InChI is InChI=1S/C35H48N2O8/c1-20(2)32(37-30(40)14-23-13-22(21(3)38)11-12-29(23)44-10)33(43)36-27(18-31(41)42)28(39)19-45-26-16-24(34(4,5)6)15-25(17-26)35(7,8)9/h11-13,15-17,20,27,32H,14,18-19H2,1-10H3,(H,36,43)(H,37,40)(H,41,42)/t27-,32-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid?

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid has a molecular weight of 624.78 g/mol, XLogP of 4.78, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid is sourced from PubChem (CID 10304599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).