N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C28H46N6O7 — CID 143102322

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143102322) has the molecular formula C28H46N6O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143102322
• Molecular Formula: C28H46N6O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.34
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H46N6O7/c1-16(2)20(25(38)33-11-13-41-14-12-33)31-27(40)32-22(28(3,4)5)26(39)34-10-6-7-19(34)24(37)30-18(15-17-8-9-17)21(35)23(29)36/h16-20,22H,6-15H2,1-5H3,(H2,29,36)(H,30,37)(H2,31,32,40)
• InChIKey: PWNJCGMRBHRQRR-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	-0.09
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 N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143102322) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCOCC1.

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

The InChIKey is PWNJCGMRBHRQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O7/c1-16(2)20(25(38)33-11-13-41-14-12-33)31-27(40)32-22(28(3,4)5)26(39)34-10-6-7-19(34)24(37)30-18(15-17-8-9-17)21(35)23(29)36/h16-20,22H,6-15H2,1-5H3,(H2,29,36)(H,30,37)(H2,31,32,40).

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

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 578.71 g/mol, XLogP of -0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).