ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane

C33H55N5O8 — CID 143360336

About ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane

ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane (PubChem CID 143360336) has the molecular formula C33H55N5O8 and a molecular weight of 649.83 g/mol. Its IUPAC name is ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane.

Molecular Properties

• Compound Name: ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane
• PubChem CID: 143360336
• Molecular Formula: C33H55N5O8
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.41
• IUPAC Name: ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane
• SMILES: CC.CC(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)OCc1ccco1.CCC
• InChI: InChI=1S/C28H41N5O8.C3H8.C2H6/c1-16(26(38)41-15-18-10-7-13-40-18)30-27(39)32-22(28(2,3)4)25(37)33-12-6-11-20(33)24(36)31-19(21(34)23(29)35)14-17-8-5-9-17;1-3-2;1-2/h7,10,13,16-17,19-20,22H,5-6,8-9,11-12,14-15H2,1-4H3,(H2,29,35)(H,31,36)(H2,30,32,39);3H2,1-2H3;1-2H3/t16?,19?,20-,22?;;/m0../s1
• InChIKey: YXRXDIDZKLBJNB-FUEPUZGRSA-N
• XLogP: 3.59
• TPSA: 190.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane?

The IUPAC name of ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane (CID 143360336) is ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane.

What is the SMILES notation for ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane?

The canonical SMILES for ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane is CC.CC(NC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)OCc1ccco1.CCC.

What is the InChIKey of ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane?

The InChIKey is YXRXDIDZKLBJNB-FUEPUZGRSA-N. The full InChI is InChI=1S/C28H41N5O8.C3H8.C2H6/c1-16(26(38)41-15-18-10-7-13-40-18)30-27(39)32-22(28(2,3)4)25(37)33-12-6-11-20(33)24(36)31-19(21(34)23(29)35)14-17-8-5-9-17;1-3-2;1-2/h7,10,13,16-17,19-20,22H,5-6,8-9,11-12,14-15H2,1-4H3,(H2,29,35)(H,31,36)(H2,30,32,39);3H2,1-2H3;1-2H3/t16?,19?,20-,22?;;/m0../s1.

What are the key properties of ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane?

ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane has a molecular weight of 649.83 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane is sourced from PubChem (CID 143360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).