(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

C31H51N5O6 — CID 143360221

About (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 143360221) has the molecular formula C31H51N5O6 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 143360221
• Molecular Formula: C31H51N5O6
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.38
• IUPAC Name: (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C31H51N5O6/c1-16(2)14-20-12-13-36(23(20)28(40)33-21(15-18-8-9-18)25(38)27(32)39)29(41)26(31(5,6)7)35-30(42)34-22(17(3)4)24(37)19-10-11-19/h16-23,26H,8-15H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t20-,21?,22+,23+,26-/m1/s1
• InChIKey: KFFCSWQPGJEAEF-AHWSFCQRSA-N
• XLogP: 2.31
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
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,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 143360221) is (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is KFFCSWQPGJEAEF-AHWSFCQRSA-N. The full InChI is InChI=1S/C31H51N5O6/c1-16(2)14-20-12-13-36(23(20)28(40)33-21(15-18-8-9-18)25(38)27(32)39)29(41)26(31(5,6)7)35-30(42)34-22(17(3)4)24(37)19-10-11-19/h16-23,26H,8-15H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t20-,21?,22+,23+,26-/m1/s1.

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

(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 589.78 g/mol, XLogP of 2.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).