(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C36H55N5O6 — CID 143353542

About (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143353542) has the molecular formula C36H55N5O6 and a molecular weight of 653.87 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143353542
• Molecular Formula: C36H55N5O6
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.42
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3cccc(O)c3)CCCCC2)C(C)(C)C)C1
• InChI: InChI=1S/C36H55N5O6/c1-34(2,3)24-19-27(31(45)38-26(18-22-13-14-22)28(43)30(37)44)41(21-24)32(46)29(35(4,5)6)39-33(47)40-36(15-8-7-9-16-36)20-23-11-10-12-25(42)17-23/h10-12,17,22,24,26-27,29,42H,7-9,13-16,18-21H2,1-6H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t24-,26?,27+,29-/m1/s1
• InChIKey: HHFRUEAAZMWFKW-HYNWVVPISA-N
• XLogP: 3.95
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	3.95
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,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143353542) is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3cccc(O)c3)CCCCC2)C(C)(C)C)C1.

What is the InChIKey of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HHFRUEAAZMWFKW-HYNWVVPISA-N. The full InChI is InChI=1S/C36H55N5O6/c1-34(2,3)24-19-27(31(45)38-26(18-22-13-14-22)28(43)30(37)44)41(21-24)32(46)29(35(4,5)6)39-33(47)40-36(15-8-7-9-16-36)20-23-11-10-12-25(42)17-23/h10-12,17,22,24,26-27,29,42H,7-9,13-16,18-21H2,1-6H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t24-,26?,27+,29-/m1/s1.

What are the key properties of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 653.87 g/mol, XLogP of 3.95, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).