(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide

C32H50N6O6S — CID 143360982

About (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143360982) has the molecular formula C32H50N6O6S and a molecular weight of 646.86 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143360982
• Molecular Formula: C32H50N6O6S
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.35
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
• SMILES: CCC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2nccs2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C32H50N6O6S/c1-9-32(7,8)19-12-14-38(22(19)27(42)35-20(16-18-10-11-18)23(39)26(33)41)29(43)25(31(4,5)6)37-30(44)36-21(17(2)3)24(40)28-34-13-15-45-28/h13,15,17-22,25H,9-12,14,16H2,1-8H3,(H2,33,41)(H,35,42)(H2,36,37,44)/t19-,20?,21-,22-,25+/m0/s1
• InChIKey: DZKYSDDVQPEJOU-DFGFFVBNSA-N
• XLogP: 3.06
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	3.06
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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide (CID 143360982) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide is CCC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2nccs2)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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is DZKYSDDVQPEJOU-DFGFFVBNSA-N. The full InChI is InChI=1S/C32H50N6O6S/c1-9-32(7,8)19-12-14-38(22(19)27(42)35-20(16-18-10-11-18)23(39)26(33)41)29(43)25(31(4,5)6)37-30(44)36-21(17(2)3)24(40)28-34-13-15-45-28/h13,15,17-22,25H,9-12,14,16H2,1-8H3,(H2,33,41)(H,35,42)(H2,36,37,44)/t19-,20?,21-,22-,25+/m0/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 646.86 g/mol, XLogP of 3.06, 14 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).