(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide

C36H54N4O6 — CID 68823279

About (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide

(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide (PubChem CID 68823279) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
• PubChem CID: 68823279
• Molecular Formula: C36H54N4O6
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
• SMILES: CC[C@H](C)C1(NC(=O)COC)CCN([C@@H](CCc2ccccc2)C(=O)N[C@H](CC(C)C)[C@@H](O)CNCc2cccc(OC)c2)C1=O
• InChI: InChI=1S/C36H54N4O6/c1-7-26(4)36(39-33(42)24-45-5)18-19-40(35(36)44)31(17-16-27-12-9-8-10-13-27)34(43)38-30(20-25(2)3)32(41)23-37-22-28-14-11-15-29(21-28)46-6/h8-15,21,25-26,30-32,37,41H,7,16-20,22-24H2,1-6H3,(H,38,43)(H,39,42)/t26-,30+,31-,32-,36?/m0/s1
• InChIKey: JCEMASKNGWWJMF-AINYMKQRSA-N
• XLogP: 3.46
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide (CID 68823279) is (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide is CC[C@H](C)C1(NC(=O)COC)CCN([C@@H](CCc2ccccc2)C(=O)N[C@H](CC(C)C)[C@@H](O)CNCc2cccc(OC)c2)C1=O.

What is the InChIKey of (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?

The InChIKey is JCEMASKNGWWJMF-AINYMKQRSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-7-26(4)36(39-33(42)24-45-5)18-19-40(35(36)44)31(17-16-27-12-9-8-10-13-27)34(43)38-30(20-25(2)3)32(41)23-37-22-28-14-11-15-29(21-28)46-6/h8-15,21,25-26,30-32,37,41H,7,16-20,22-24H2,1-6H3,(H,38,43)(H,39,42)/t26-,30+,31-,32-,36?/m0/s1.

What are the key properties of (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide?

(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide has a molecular weight of 638.85 g/mol, XLogP of 3.46, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 68823279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).