(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C36H56N6O6 — CID 143315060

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143315060) has the molecular formula C36H56N6O6 and a molecular weight of 668.88 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143315060
• Molecular Formula: C36H56N6O6
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.43
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C36H56N6O6/c1-20(2)26(28(43)22-13-11-12-14-25(22)41(9)10)39-34(48)40-30(36(6,7)8)33(47)42-18-17-23(35(3,4)5)27(42)32(46)38-24(19-21-15-16-21)29(44)31(37)45/h11-14,20-21,23-24,26-27,30H,15-19H2,1-10H3,(H2,37,45)(H,38,46)(H2,39,40,48)/t23-,24?,26-,27-,30+/m0/s1
• InChIKey: QAPZLBJHZQJBJX-XQTGIFFRSA-N
• XLogP: 3.28
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143315060) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)c1ccccc1N(C)C.

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

The InChIKey is QAPZLBJHZQJBJX-XQTGIFFRSA-N. The full InChI is InChI=1S/C36H56N6O6/c1-20(2)26(28(43)22-13-11-12-14-25(22)41(9)10)39-34(48)40-30(36(6,7)8)33(47)42-18-17-23(35(3,4)5)27(42)32(46)38-24(19-21-15-16-21)29(44)31(37)45/h11-14,20-21,23-24,26-27,30H,15-19H2,1-10H3,(H2,37,45)(H,38,46)(H2,39,40,48)/t23-,24?,26-,27-,30+/m0/s1.

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 668.88 g/mol, XLogP of 3.28, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-tert-butyl-1-[(2S)-2-[[(2S)-1-[2-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143315060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).