(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H60N6O7S — CID 163449701

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163449701) has the molecular formula C33H60N6O7S and a molecular weight of 684.95 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163449701
• Molecular Formula: C33H60N6O7S
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.42
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C33H60N6O7S/c1-19(2)22-15-16-39(25(22)29(42)35-23(26(40)28(34)41)17-21-13-12-14-21)30(43)27(33(8,9)10)37-31(44)36-24(32(5,6)7)18-38(11)47(45,46)20(3)4/h19-25,27H,12-18H2,1-11H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t22?,23?,24-,25+,27-/m1/s1
• InChIKey: BFOPHYHFUVSDOI-VKZSMOIMSA-N
• XLogP: 2.39
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	2.39
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 (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163449701) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is BFOPHYHFUVSDOI-VKZSMOIMSA-N. The full InChI is InChI=1S/C33H60N6O7S/c1-19(2)22-15-16-39(25(22)29(42)35-23(26(40)28(34)41)17-21-13-12-14-21)30(43)27(33(8,9)10)37-31(44)36-24(32(5,6)7)18-38(11)47(45,46)20(3)4/h19-25,27H,12-18H2,1-11H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t22?,23?,24-,25+,27-/m1/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 684.95 g/mol, XLogP of 2.39, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163449701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).