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

C37H54N6O6 — CID 143359244

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143359244) has the molecular formula C37H54N6O6 and a molecular weight of 678.88 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143359244
• Molecular Formula: C37H54N6O6
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.41
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide
• SMILES: C#CC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccc(N(C)C)cc2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C37H54N6O6/c1-11-37(7,8)25-18-19-43(28(25)33(47)39-26(20-22-12-13-22)30(45)32(38)46)34(48)31(36(4,5)6)41-35(49)40-27(21(2)3)29(44)23-14-16-24(17-15-23)42(9)10/h1,14-17,21-22,25-28,31H,12-13,18-20H2,2-10H3,(H2,38,46)(H,39,47)(H2,40,41,49)/t25-,26?,27-,28-,31+/m0/s1
• InChIKey: UKEVLOUWKFUMNT-ZAWPYNODSA-N
• XLogP: 2.89
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide (CID 143359244) is (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-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)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide is C#CC(C)(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)c2ccc(N(C)C)cc2)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-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is UKEVLOUWKFUMNT-ZAWPYNODSA-N. The full InChI is InChI=1S/C37H54N6O6/c1-11-37(7,8)25-18-19-43(28(25)33(47)39-26(20-22-12-13-22)30(45)32(38)46)34(48)31(36(4,5)6)41-35(49)40-27(21(2)3)29(44)23-14-16-24(17-15-23)42(9)10/h1,14-17,21-22,25-28,31H,12-13,18-20H2,2-10H3,(H2,38,46)(H,39,47)(H2,40,41,49)/t25-,26?,27-,28-,31+/m0/s1.

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

(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 678.88 g/mol, XLogP of 2.89, 14 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)-1-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbut-3-yn-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143359244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).