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

C28H39N5O7 — CID 143102484

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

benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143102484) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143102484
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C28H39N5O7/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/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t19?,20-,23?/m0/s1
• InChIKey: BYAJOCNKGIWPLT-KQVJYAISSA-N
• XLogP: 0.77
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	0.77
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-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143102484) is benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

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

The canonical SMILES for benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is BYAJOCNKGIWPLT-KQVJYAISSA-N. The full InChI is InChI=1S/C28H39N5O7/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/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t19?,20-,23?/m0/s1.

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

benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 557.65 g/mol, XLogP of 0.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143102484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).