N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C38H64N6O7 — CID 143581239

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143581239) has the molecular formula C38H64N6O7 and a molecular weight of 716.97 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143581239
• Molecular Formula: C38H64N6O7
• Molecular Weight: 716.97 g/mol
• Exact Mass: 716.48
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)N[C@@H](C(=O)N1CC(C(C)(C)C2CCC2)CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C38H64N6O7/c1-21(2)29(34(48)43-18-22(3)51-23(4)19-43)41-36(50)42-31(37(5,6)7)35(49)44-20-26(38(8,9)25-14-11-15-25)17-28(44)33(47)40-27(30(45)32(39)46)16-24-12-10-13-24/h21-29,31H,10-20H2,1-9H3,(H2,39,46)(H,40,47)(H2,41,42,50)/t22-,23+,26?,27?,28?,29?,31-/m0/s1
• InChIKey: NQISCNRVSUUFPQ-MERVFQIFSA-N
• XLogP: 3.13
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.97
LogP ≤ 5	3.13
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)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143581239) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)N[C@@H](C(=O)N1CC(C(C)(C)C2CCC2)CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NQISCNRVSUUFPQ-MERVFQIFSA-N. The full InChI is InChI=1S/C38H64N6O7/c1-21(2)29(34(48)43-18-22(3)51-23(4)19-43)41-36(50)42-31(37(5,6)7)35(49)44-20-26(38(8,9)25-14-11-15-25)17-28(44)33(47)40-27(30(45)32(39)46)16-24-12-10-13-24/h21-29,31H,10-20H2,1-9H3,(H2,39,46)(H,40,47)(H2,41,42,50)/t22-,23+,26?,27?,28?,29?,31-/m0/s1.

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 716.97 g/mol, XLogP of 3.13, 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)-4-(2-cyclobutylpropan-2-yl)-1-[(2R)-2-[[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143581239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).