(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane

C27H48N6O4 — CID 166149102

About (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane

(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane (PubChem CID 166149102) has the molecular formula C27H48N6O4 and a molecular weight of 520.72 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane
• PubChem CID: 166149102
• Molecular Formula: C27H48N6O4
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.37
• IUPAC Name: (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane
• SMILES: CCC.C[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C24H40N6O4.C3H8/c1-14-10-17(20(32)27-16(12-25)11-15-8-9-26-19(15)31)30(13-14)21(33)18(23(2,3)4)28-22(34)29-24(5,6)7;1-3-2/h14-18H,8-11,13H2,1-7H3,(H,26,31)(H,27,32)(H2,28,29,34);3H2,1-2H3/t14-,15?,16+,17?,18-;/m1./s1
• InChIKey: HIESPVFYMJIUBN-SWHMBNBTSA-N
• XLogP: 2.69
• TPSA: 143.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane?

The IUPAC name of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane (CID 166149102) is (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane.

What is the SMILES notation for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane?

The canonical SMILES for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane is CCC.C[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane?

The InChIKey is HIESPVFYMJIUBN-SWHMBNBTSA-N. The full InChI is InChI=1S/C24H40N6O4.C3H8/c1-14-10-17(20(32)27-16(12-25)11-15-8-9-26-19(15)31)30(13-14)21(33)18(23(2,3)4)28-22(34)29-24(5,6)7;1-3-2/h14-18H,8-11,13H2,1-7H3,(H,26,31)(H,27,32)(H2,28,29,34);3H2,1-2H3/t14-,15?,16+,17?,18-;/m1./s1.

What are the key properties of (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane?

(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane has a molecular weight of 520.72 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 166149102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).