(1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide

C33H54N4O7S — CID 140511788

About (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide

(1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 140511788) has the molecular formula C33H54N4O7S and a molecular weight of 650.88 g/mol. Its IUPAC name is (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide
• PubChem CID: 140511788
• Molecular Formula: C33H54N4O7S
• Molecular Weight: 650.88 g/mol
• Exact Mass: 650.37
• IUPAC Name: (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)C1C[C@H]2C[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C33H54N4O7S/c1-31(2,3)27(36-30(42)37-33(18-45(6,43)44)13-8-7-9-14-33)25(38)21-16-20-17-22(32(20,4)5)24(21)29(41)35-23(26(39)28(34)40)15-19-11-10-12-19/h19-24,27H,7-18H2,1-6H3,(H2,34,40)(H,35,41)(H2,36,37,42)/t20-,21?,22-,23?,24-,27+/m0/s1
• InChIKey: IPCBSTWWKOCXKX-KAMLBECASA-N
• XLogP: 3.04
• TPSA: 181.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	3.04
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 (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide?

The IUPAC name of (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide (CID 140511788) is (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(=O)C1C[C@H]2C[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide?

The InChIKey is IPCBSTWWKOCXKX-KAMLBECASA-N. The full InChI is InChI=1S/C33H54N4O7S/c1-31(2,3)27(36-30(42)37-33(18-45(6,43)44)13-8-7-9-14-33)25(38)21-16-20-17-22(32(20,4)5)24(21)29(41)35-23(26(39)28(34)40)15-19-11-10-12-19/h19-24,27H,7-18H2,1-6H3,(H2,34,40)(H,35,41)(H2,36,37,42)/t20-,21?,22-,23?,24-,27+/m0/s1.

What are the key properties of (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide?

(1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 650.88 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 140511788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).