tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C27H40N4O6 — CID 123499472

About tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123499472) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 123499472
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C(=O)NC(C(=O)N1CC(NC(=O)c2ccccc2)CC1C=O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N4O6/c1-17(30(8)25(36)37-27(5,6)7)22(33)29-21(26(2,3)4)24(35)31-15-19(14-20(31)16-32)28-23(34)18-12-10-9-11-13-18/h9-13,16-17,19-21H,14-15H2,1-8H3,(H,28,34)(H,29,33)
• InChIKey: VKMRZHXWNDHFNG-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123499472) is tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CC(NC(=O)c2ccccc2)CC1C=O)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is VKMRZHXWNDHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-17(30(8)25(36)37-27(5,6)7)22(33)29-21(26(2,3)4)24(35)31-15-19(14-20(31)16-32)28-23(34)18-12-10-9-11-13-18/h9-13,16-17,19-21H,14-15H2,1-8H3,(H,28,34)(H,29,33).

What are the key properties of tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 516.64 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123499472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).