(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

C29H49N5O5 — CID 146686296

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (PubChem CID 146686296) has the molecular formula C29H49N5O5 and a molecular weight of 547.74 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146686296
• Molecular Formula: C29H49N5O5
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.37
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=CC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C29H49N5O5/c1-10-29(8,9)18-14-15-34(25(38)22(27(2,3)4)32-26(39)33-28(5,6)7)20(18)24(37)31-19(21(35)23(30)36)16-17-12-11-13-17/h10,17-20,22H,1,11-16H2,2-9H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t18?,19?,20-,22+/m0/s1
• InChIKey: PPSXOTGAFPDVDQ-PEVXEQIPSA-N
• XLogP: 2.66
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide (CID 146686296) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is C=CC(C)(C)C1CCN(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is PPSXOTGAFPDVDQ-PEVXEQIPSA-N. The full InChI is InChI=1S/C29H49N5O5/c1-10-29(8,9)18-14-15-34(25(38)22(27(2,3)4)32-26(39)33-28(5,6)7)20(18)24(37)31-19(21(35)23(30)36)16-17-12-11-13-17/h10,17-20,22H,1,11-16H2,2-9H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t18?,19?,20-,22+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146686296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).