(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C31H51N5O6 — CID 70307584

About (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 70307584) has the molecular formula C31H51N5O6 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 70307584
• Molecular Formula: C31H51N5O6
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.38
• IUPAC Name: (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@]1(C2CCC2)C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(C)COC2)C(C)(C)C)C1
• InChI: InChI=1S/C31H51N5O6/c1-18(2)31(20-11-8-12-20)14-22(26(39)33-21(23(37)25(32)38)13-19-9-7-10-19)36(15-31)27(40)24(29(3,4)5)34-28(41)35-30(6)16-42-17-30/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t21?,22-,24+,31+/m0/s1
• InChIKey: WVMVJDGSADHITO-AJFIIMOSSA-N
• XLogP: 2.26
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 70307584) is (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@]1(C2CCC2)C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(C)COC2)C(C)(C)C)C1.

What is the InChIKey of (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WVMVJDGSADHITO-AJFIIMOSSA-N. The full InChI is InChI=1S/C31H51N5O6/c1-18(2)31(20-11-8-12-20)14-22(26(39)33-21(23(37)25(32)38)13-19-9-7-10-19)36(15-31)27(40)24(29(3,4)5)34-28(41)35-30(6)16-42-17-30/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t21?,22-,24+,31+/m0/s1.

What are the key properties of (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 589.78 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).