N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

C34H57N5O7S — CID 143362998

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (PubChem CID 143362998) has the molecular formula C34H57N5O7S and a molecular weight of 679.93 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
• PubChem CID: 143362998
• Molecular Formula: C34H57N5O7S
• Molecular Weight: 679.93 g/mol
• Exact Mass: 679.40
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide
• SMILES: CC(C)C[C@@](C)(CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2C(=C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C34H57N5O7S/c1-19(2)16-34(11,18-47(45,46)32(6,7)8)38-30(44)37-26(31(3,4)5)29(43)39-17-21-23(33(21,9)10)24(39)28(42)36-22(25(40)27(35)41)15-20-13-12-14-20/h19-22,26H,12-18H2,1-11H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21?,22?,26-,34+/m1/s1
• InChIKey: YSSMUMUMJWBLLQ-PLBGQOKESA-N
• XLogP: 3.20
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	3.20
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 N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide (CID 143362998) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is CC(C)C[C@@](C)(CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2C(=C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

The InChIKey is YSSMUMUMJWBLLQ-PLBGQOKESA-N. The full InChI is InChI=1S/C34H57N5O7S/c1-19(2)16-34(11,18-47(45,46)32(6,7)8)38-30(44)37-26(31(3,4)5)29(43)39-17-21-23(33(21,9)10)24(39)28(42)36-22(25(40)27(35)41)15-20-13-12-14-20/h19-22,26H,12-18H2,1-11H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21?,22?,26-,34+/m1/s1.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide has a molecular weight of 679.93 g/mol, XLogP of 3.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-2,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-1-ene-2-carboxamide is sourced from PubChem (CID 143362998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).