(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C27H47N5O5 — CID 130438377

About (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 130438377) has the molecular formula C27H47N5O5 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 130438377
• Molecular Formula: C27H47N5O5
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.36
• IUPAC Name: (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)N[C@H](CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C27H47N5O5/c1-15(2)17-13-19(23(35)29-18(20(33)22(28)34)12-16-10-9-11-16)32(14-17)24(36)21(26(3,4)5)30-25(37)31-27(6,7)8/h15-19,21H,9-14H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t17-,18-,19+,21-/m1/s1
• InChIKey: XMPTUJQHWWMPMP-WERVVEIQSA-N
• XLogP: 2.10
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 130438377) is (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)N[C@H](CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1.

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

The InChIKey is XMPTUJQHWWMPMP-WERVVEIQSA-N. The full InChI is InChI=1S/C27H47N5O5/c1-15(2)17-13-19(23(35)29-18(20(33)22(28)34)12-16-10-9-11-16)32(14-17)24(36)21(26(3,4)5)30-25(37)31-27(6,7)8/h15-19,21H,9-14H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t17-,18-,19+,21-/m1/s1.

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

(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 130438377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).