(2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H44N4O5 — CID 58908467

About (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58908467) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58908467
• Molecular Formula: C28H44N4O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.33
• IUPAC Name: (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C)CC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C28H44N4O5/c1-15(33)21(34)18(13-16-9-8-10-16)29-23(35)20-19-17(27(19,5)6)14-32(20)24(36)22(26(2,3)4)30-25(37)31-28(7)11-12-28/h16-20,22H,8-14H2,1-7H3,(H,29,35)(H2,30,31,37)/t17?,18-,19?,20+,22-/m1/s1
• InChIKey: DUNGYJSUOMQINI-ORTRUDSISA-N
• XLogP: 2.57
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58908467) is (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C)CC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DUNGYJSUOMQINI-ORTRUDSISA-N. The full InChI is InChI=1S/C28H44N4O5/c1-15(33)21(34)18(13-16-9-8-10-16)29-23(35)20-19-17(27(19,5)6)14-32(20)24(36)22(26(2,3)4)30-25(37)31-28(7)11-12-28/h16-20,22H,8-14H2,1-7H3,(H,29,35)(H2,30,31,37)/t17?,18-,19?,20+,22-/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-cyclobutyl-3,4-dioxopentan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58908467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).