benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

C26H38N2O9 — CID 178102041

About benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate

benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (PubChem CID 178102041) has the molecular formula C26H38N2O9 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 178102041
• Molecular Formula: C26H38N2O9
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)OC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](OCC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C26H38N2O9/c1-16(2)36-24(32)21(17(3)29)27-23(31)22-19(34-15-20(30)37-26(4,5)6)12-13-28(22)25(33)35-14-18-10-8-7-9-11-18/h7-11,16-17,19,21-22,29H,12-15H2,1-6H3,(H,27,31)/t17-,19+,21+,22+/m1/s1
• InChIKey: XDROBFCSVYQRLM-HQMSXXKGSA-N
• XLogP: 1.94
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate (CID 178102041) is benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is CC(C)OC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](OCC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1)[C@@H](C)O.

What is the InChIKey of benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The InChIKey is XDROBFCSVYQRLM-HQMSXXKGSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-16(2)36-24(32)21(17(3)29)27-23(31)22-19(34-15-20(30)37-26(4,5)6)12-13-28(22)25(33)35-14-18-10-8-7-9-11-18/h7-11,16-17,19,21-22,29H,12-15H2,1-6H3,(H,27,31)/t17-,19+,21+,22+/m1/s1.

What are the key properties of benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate?

benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178102041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).