(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane

C31H48N6O6 — CID 143363058

About (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane

(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane (PubChem CID 143363058) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane
• PubChem CID: 143363058
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• IUPAC Name: (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane
• SMILES: CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)c1ccccn1)C(C)C)C(C)(C)C)C(=O)C(N)=O.CC1CCC1
• InChI: InChI=1S/C26H38N6O6.C5H10/c1-14(2)18(20(34)16-10-7-8-12-28-16)30-25(38)31-21(26(4,5)6)24(37)32-13-9-11-17(32)23(36)29-15(3)19(33)22(27)35;1-5-3-2-4-5/h7-8,10,12,14-15,17-18,21H,9,11,13H2,1-6H3,(H2,27,35)(H,29,36)(H2,30,31,38);5H,2-4H2,1H3/t15?,17-,18?,21?;/m0./s1
• InChIKey: YQWFOHQSJYXXHL-BOPNOUJNSA-N
• XLogP: 2.36
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The IUPAC name of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane (CID 143363058) is (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane.

What is the SMILES notation for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The canonical SMILES for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane is CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)c1ccccn1)C(C)C)C(C)(C)C)C(=O)C(N)=O.CC1CCC1.

What is the InChIKey of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

The InChIKey is YQWFOHQSJYXXHL-BOPNOUJNSA-N. The full InChI is InChI=1S/C26H38N6O6.C5H10/c1-14(2)18(20(34)16-10-7-8-12-28-16)30-25(38)31-21(26(4,5)6)24(37)32-13-9-11-17(32)23(36)29-15(3)19(33)22(27)35;1-5-3-2-4-5/h7-8,10,12,14-15,17-18,21H,9,11,13H2,1-6H3,(H2,27,35)(H,29,36)(H2,30,31,38);5H,2-4H2,1H3/t15?,17-,18?,21?;/m0./s1.

What are the key properties of (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane?

(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane has a molecular weight of 600.76 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane is sourced from PubChem (CID 143363058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).