N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

C36H72N6O5S — CID 143354733

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143354733) has the molecular formula C36H72N6O5S and a molecular weight of 701.08 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143354733
• Molecular Formula: C36H72N6O5S
• Molecular Weight: 701.08 g/mol
• Exact Mass: 700.53
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: CC.CC.CC(C)(C)C(CNCCCCS)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.CCC
• InChI: InChI=1S/C29H52N6O5S.C3H8.2C2H6/c1-28(2,3)21(17-31-13-7-8-15-41)33-27(40)34-23(29(4,5)6)26(39)35-14-9-10-20(35)25(38)32-19(16-18-11-12-18)22(36)24(30)37;1-3-2;2*1-2/h18-21,23,31,41H,7-17H2,1-6H3,(H2,30,37)(H,32,38)(H2,33,34,40);3H2,1-2H3;2*1-2H3
• InChIKey: ONCOMOPQDGTKPH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 162.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (CID 143354733) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is CC.CC.CC(C)(C)C(CNCCCCS)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.CCC.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is ONCOMOPQDGTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N6O5S.C3H8.2C2H6/c1-28(2,3)21(17-31-13-7-8-15-41)33-27(40)34-23(29(4,5)6)26(39)35-14-9-10-20(35)25(38)32-19(16-18-11-12-18)22(36)24(30)37;1-3-2;2*1-2/h18-21,23,31,41H,7-17H2,1-6H3,(H2,30,37)(H,32,38)(H2,33,34,40);3H2,1-2H3;2*1-2H3.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 701.08 g/mol, XLogP of 5.21, 15 rotatable bonds, 6 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-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143354733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).