(2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane

C31H52N6O7S — CID 25168422

About (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane

(2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 25168422) has the molecular formula C31H52N6O7S and a molecular weight of 652.86 g/mol. Its IUPAC name is (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
• PubChem CID: 25168422
• Molecular Formula: C31H52N6O7S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.36
• IUPAC Name: (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
• SMILES: CN(C[C@@H](NC(=O)N[C@@H](C(=O)N1CC2C([C@H]1C(=O)NC1(C(=O)C(=O)NC3CC3)CCC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)O
• InChI: InChI=1S/C31H52N6O7S/c1-28(2,3)19(16-36(9)45(43)44)33-27(42)34-22(29(4,5)6)26(41)37-15-18-20(30(18,7)8)21(37)24(39)35-31(13-10-14-31)23(38)25(40)32-17-11-12-17/h17-22H,10-16H2,1-9H3,(H,32,40)(H,35,39)(H,43,44)(H2,33,34,42)/t18?,19-,20?,21+,22+/m1/s1
• InChIKey: IKMMYCVZYYKZOP-WHVLVZFFSA-N
• XLogP: 1.55
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane (CID 25168422) is (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane is CN(C[C@@H](NC(=O)N[C@@H](C(=O)N1CC2C([C@H]1C(=O)NC1(C(=O)C(=O)NC3CC3)CCC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)O.

What is the InChIKey of (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?

The InChIKey is IKMMYCVZYYKZOP-WHVLVZFFSA-N. The full InChI is InChI=1S/C31H52N6O7S/c1-28(2,3)19(16-36(9)45(43)44)33-27(42)34-22(29(4,5)6)26(41)37-15-18-20(30(18,7)8)21(37)24(39)35-31(13-10-14-31)23(38)25(40)32-17-11-12-17/h17-22H,10-16H2,1-9H3,(H,32,40)(H,35,39)(H,43,44)(H2,33,34,42)/t18?,19-,20?,21+,22+/m1/s1.

What are the key properties of (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane?

(2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 652.86 g/mol, XLogP of 1.55, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclobutyl]carbamoyl]-3-[(2R)-2-[[(2S)-3,3-dimethyl-1-[methyl(sulfino)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25168422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).