(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium

C37H64N5O8S+ — CID 143351349

About (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium

(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium (PubChem CID 143351349) has the molecular formula C37H64N5O8S+ and a molecular weight of 739.01 g/mol. Its IUPAC name is (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium.

Molecular Properties

• Compound Name: (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium
• PubChem CID: 143351349
• Molecular Formula: C37H64N5O8S+
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.45
• IUPAC Name: (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium
• SMILES: CC(C)(C)OC1C[C@@H](C(=O)[NH2+]C(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C2CCCCC2)C1
• InChI: InChI=1S/C37H63N5O8S/c1-35(2,3)50-26-21-28(32(45)39-27(30(43)31(38)44)20-24-14-13-15-24)42(22-26)33(46)29(25-16-9-7-10-17-25)40-34(47)41-37(18-11-8-12-19-37)23-51(48,49)36(4,5)6/h24-29H,7-23H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/p+1/t26?,27?,28-,29-/m0/s1
• InChIKey: XCGXQEOBENPTCG-QYVZARNFSA-O
• XLogP: 2.64
• TPSA: 198.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium?

The IUPAC name of (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium (CID 143351349) is (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium.

What is the SMILES notation for (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium?

The canonical SMILES for (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium is CC(C)(C)OC1C[C@@H](C(=O)[NH2+]C(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C2CCCCC2)C1.

What is the InChIKey of (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium?

The InChIKey is XCGXQEOBENPTCG-QYVZARNFSA-O. The full InChI is InChI=1S/C37H63N5O8S/c1-35(2,3)50-26-21-28(32(45)39-27(30(43)31(38)44)20-24-14-13-15-24)42(22-26)33(46)29(25-16-9-7-10-17-25)40-34(47)41-37(18-11-8-12-19-37)23-51(48,49)36(4,5)6/h24-29H,7-23H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/p+1/t26?,27?,28-,29-/m0/s1.

What are the key properties of (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium?

(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium has a molecular weight of 739.01 g/mol, XLogP of 2.64, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium is sourced from PubChem (CID 143351349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).