(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C37H60N6O7 — CID 143101550

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143101550) has the molecular formula C37H60N6O7 and a molecular weight of 700.92 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143101550
• Molecular Formula: C37H60N6O7
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.45
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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)c2c(C(C)(C)C)c(=O)c2=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C37H60N6O7/c1-19(2)21-15-16-43(25(21)32(48)39-22(17-20-13-14-20)27(44)31(38)47)33(49)30(37(9,10)11)41-34(50)40-23(35(3,4)5)18-42(12)26-24(36(6,7)8)28(45)29(26)46/h19-23,25,30H,13-18H2,1-12H3,(H2,38,47)(H,39,48)(H2,40,41,50)/t21-,22?,23-,25+,30-/m1/s1
• InChIKey: AVLIFOCKUPGESB-ITRUGWEASA-N
• XLogP: 2.36
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	2.36
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 (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143101550) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-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)c2c(C(C)(C)C)c(=O)c2=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is AVLIFOCKUPGESB-ITRUGWEASA-N. The full InChI is InChI=1S/C37H60N6O7/c1-19(2)21-15-16-43(25(21)32(48)39-22(17-20-13-14-20)27(44)31(38)47)33(49)30(37(9,10)11)41-34(50)40-23(35(3,4)5)18-42(12)26-24(36(6,7)8)28(45)29(26)46/h19-23,25,30H,13-18H2,1-12H3,(H2,38,47)(H,39,48)(H2,40,41,50)/t21-,22?,23-,25+,30-/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 700.92 g/mol, XLogP of 2.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143101550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).