(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C33H53N5O6 — CID 143581183

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143581183) has the molecular formula C33H53N5O6 and a molecular weight of 615.82 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143581183
• Molecular Formula: C33H53N5O6
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.40
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C1CCC1)C1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2CCCCC2=O)C(C)(C)C)C1
• InChI: InChI=1S/C33H53N5O6/c1-32(2,3)27(37-31(44)36-22-14-6-7-15-25(22)39)30(43)38-18-21(33(4,5)20-12-9-13-20)17-24(38)29(42)35-23(26(40)28(34)41)16-19-10-8-11-19/h19-24,27H,6-18H2,1-5H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t21?,22?,23?,24-,27+/m0/s1
• InChIKey: CEBSWVUXCIJQGD-KODWJXHESA-N
• XLogP: 2.98
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	2.98
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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143581183) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(C)(C1CCC1)C1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2CCCCC2=O)C(C)(C)C)C1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CEBSWVUXCIJQGD-KODWJXHESA-N. The full InChI is InChI=1S/C33H53N5O6/c1-32(2,3)27(37-31(44)36-22-14-6-7-15-25(22)39)30(43)38-18-21(33(4,5)20-12-9-13-20)17-24(38)29(42)35-23(26(40)28(34)41)16-19-10-8-11-19/h19-24,27H,6-18H2,1-5H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t21?,22?,23?,24-,27+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(2-oxocyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143581183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).