(2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide

C32H56N6O6 — CID 152960481

About (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 152960481) has the molecular formula C32H56N6O6 and a molecular weight of 620.84 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 152960481
• Molecular Formula: C32H56N6O6
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.43
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(=O)N(C)C[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H56N6O6/c1-18(2)21-14-15-38(24(21)28(42)34-22(25(40)27(33)41)16-20-12-11-13-20)29(43)26(32(7,8)9)36-30(44)35-23(31(4,5)6)17-37(10)19(3)39/h18,20-24,26H,11-17H2,1-10H3,(H2,33,41)(H,34,42)(H2,35,36,44)/t21-,22?,23-,24+,26-/m1/s1
• InChIKey: UQLRFBXTCCUBRG-IMRBISGCSA-N
• XLogP: 2.20
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
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)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide (CID 152960481) is (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide is CC(=O)N(C)C[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is UQLRFBXTCCUBRG-IMRBISGCSA-N. The full InChI is InChI=1S/C32H56N6O6/c1-18(2)21-14-15-38(24(21)28(42)34-22(25(40)27(33)41)16-20-12-11-13-20)29(43)26(32(7,8)9)36-30(44)35-23(31(4,5)6)17-37(10)19(3)39/h18,20-24,26H,11-17H2,1-10H3,(H2,33,41)(H,34,42)(H2,35,36,44)/t21-,22?,23-,24+,26-/m1/s1.

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

(2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 620.84 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(2S)-1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 152960481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).