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

C25H40N6O6 — CID 143360265

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

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143360265) has the molecular formula C25H40N6O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143360265
• Molecular Formula: C25H40N6O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.30
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)NCC(=O)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C25H40N6O6/c1-25(2,3)20(30-24(37)28-13-18(32)27-12-15-8-9-15)23(36)31-10-4-5-17(31)22(35)29-16(11-14-6-7-14)19(33)21(26)34/h14-17,20H,4-13H2,1-3H3,(H2,26,34)(H,27,32)(H,29,35)(H2,28,30,37)/t16?,17-,20?/m0/s1
• InChIKey: XHMQDOSDOCQEIN-GNZRSQJKSA-N
• XLogP: -0.44
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	-0.44
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)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143360265) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)NCC(=O)NCC1CC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is XHMQDOSDOCQEIN-GNZRSQJKSA-N. The full InChI is InChI=1S/C25H40N6O6/c1-25(2,3)20(30-24(37)28-13-18(32)27-12-15-8-9-15)23(36)31-10-4-5-17(31)22(35)29-16(11-14-6-7-14)19(33)21(26)34/h14-17,20H,4-13H2,1-3H3,(H2,26,34)(H,27,32)(H,29,35)(H2,28,30,37)/t16?,17-,20?/m0/s1.

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

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of -0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).