(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C34H62N6O7S — CID 143352490

About (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143352490) has the molecular formula C34H62N6O7S and a molecular weight of 698.97 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143352490
• Molecular Formula: C34H62N6O7S
• Molecular Weight: 698.97 g/mol
• Exact Mass: 698.44
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)(O)C2CC2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C34H62N6O7S/c1-20(2)23-16-17-40(26(23)30(43)36-24(27(41)29(35)42)18-21-12-11-13-21)31(44)28(34(6,7)8)38-32(45)37-25(33(3,4)5)19-39(9)48(10,46,47)22-14-15-22/h20-26,28H,11-19H2,1-10H3,(H2,35,42)(H,36,43)(H,46,47)(H2,37,38,45)/t23-,24?,25-,26+,28-/m1/s1
• InChIKey: BXCBZJQKTRZHMO-ZOMLGRGUSA-N
• XLogP: 2.65
• TPSA: 191.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.97
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143352490) is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)(O)C2CC2)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,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is BXCBZJQKTRZHMO-ZOMLGRGUSA-N. The full InChI is InChI=1S/C34H62N6O7S/c1-20(2)23-16-17-40(26(23)30(43)36-24(27(41)29(35)42)18-21-12-11-13-21)31(44)28(34(6,7)8)38-32(45)37-25(33(3,4)5)19-39(9)48(10,46,47)22-14-15-22/h20-26,28H,11-19H2,1-10H3,(H2,35,42)(H,36,43)(H,46,47)(H2,37,38,45)/t23-,24?,25-,26+,28-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 698.97 g/mol, XLogP of 2.65, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(cyclopropyl-hydroxy-methyl-oxo-λ6-sulfanyl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143352490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).