(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide

C32H51N3O6 — CID 89181466

About (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide

(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide (PubChem CID 89181466) has the molecular formula C32H51N3O6 and a molecular weight of 573.78 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
• PubChem CID: 89181466
• Molecular Formula: C32H51N3O6
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.38
• IUPAC Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
• SMILES: CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)[C@@H](C)c1ccccc1)OC
• InChI: InChI=1S/C32H51N3O6/c1-7-22(2)20-26(39-5)21-28(36)34-17-13-16-27(34)30(40-6)24(4)31(37)33-29(23(3)25-14-9-8-10-15-25)32(38)35-18-11-12-19-41-35/h8-10,14-15,22-24,26-27,29-30H,7,11-13,16-21H2,1-6H3,(H,33,37)/t22-,23-,24+,26-,27-,29-,30+/m0/s1
• InChIKey: CGJBLOJJLNQROG-QDLWZFGUSA-N
• XLogP: 4.31
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?

The IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide (CID 89181466) is (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide.

What is the SMILES notation for (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?

The canonical SMILES for (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide is CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)[C@@H](C)c1ccccc1)OC.

What is the InChIKey of (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?

The InChIKey is CGJBLOJJLNQROG-QDLWZFGUSA-N. The full InChI is InChI=1S/C32H51N3O6/c1-7-22(2)20-26(39-5)21-28(36)34-17-13-16-27(34)30(40-6)24(4)31(37)33-29(23(3)25-14-9-8-10-15-25)32(38)35-18-11-12-19-41-35/h8-10,14-15,22-24,26-27,29-30H,7,11-13,16-21H2,1-6H3,(H,33,37)/t22-,23-,24+,26-,27-,29-,30+/m0/s1.

What are the key properties of (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?

(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide has a molecular weight of 573.78 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 89181466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).