benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane

C39H67N5O7 — CID 143352358

About benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane

benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane (PubChem CID 143352358) has the molecular formula C39H67N5O7 and a molecular weight of 717.99 g/mol. Its IUPAC name is benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane.

Molecular Properties

• Compound Name: benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane
• PubChem CID: 143352358
• Molecular Formula: C39H67N5O7
• Molecular Weight: 717.99 g/mol
• Exact Mass: 717.50
• IUPAC Name: benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane
• SMILES: CC.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CC(C)C.CCCCC
• InChI: InChI=1S/C28H39N5O7.C5H12.C4H10.C2H6/c1-28(2,3)23(32-27(39)30-15-21(34)40-16-18-8-5-4-6-9-18)26(38)33-13-7-10-20(33)25(37)31-19(14-17-11-12-17)22(35)24(29)36;1-3-5-4-2;1-4(2)3;1-2/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39);3-5H2,1-2H3;4H,1-3H3;1-2H3
• InChIKey: XZKKLGFYGWTBKO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.99
LogP ≤ 5	5.66
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 benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane?

The IUPAC name of benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane (CID 143352358) is benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane.

What is the SMILES notation for benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane?

The canonical SMILES for benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane is CC.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CC(C)C.CCCCC.

What is the InChIKey of benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane?

The InChIKey is XZKKLGFYGWTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O7.C5H12.C4H10.C2H6/c1-28(2,3)23(32-27(39)30-15-21(34)40-16-18-8-5-4-6-9-18)26(38)33-13-7-10-20(33)25(37)31-19(14-17-11-12-17)22(35)24(29)36;1-3-5-4-2;1-4(2)3;1-2/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39);3-5H2,1-2H3;4H,1-3H3;1-2H3.

What are the key properties of benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane?

benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane has a molecular weight of 717.99 g/mol, XLogP of 5.66, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane is sourced from PubChem (CID 143352358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).