benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43N3O6 — CID 70045855

About benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70045855) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70045855
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(OCC)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C27H43N3O6/c1-7-34-26(35-8-2)23(19(5)6)28-24(31)21-15-12-16-30(21)25(32)22(18(3)4)29-27(33)36-17-20-13-10-9-11-14-20/h9-11,13-14,18-19,21-23,26H,7-8,12,15-17H2,1-6H3,(H,28,31)(H,29,33)/t21-,22-,23?/m0/s1
• InChIKey: CPNGSXXIPAIRFE-OJSMNCEXSA-N
• XLogP: 3.47
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70045855) is benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(OCC)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CPNGSXXIPAIRFE-OJSMNCEXSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-7-34-26(35-8-2)23(19(5)6)28-24(31)21-15-12-16-30(21)25(32)22(18(3)4)29-27(33)36-17-20-13-10-9-11-14-20/h9-11,13-14,18-19,21-23,26H,7-8,12,15-17H2,1-6H3,(H,28,31)(H,29,33)/t21-,22-,23?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70045855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).