benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

C35H49N5O7 — CID 143359917

About benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (PubChem CID 143359917) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• PubChem CID: 143359917
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.36
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• SMILES: C=C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C2CCC2)C(C)(C)C)C1
• InChI: InChI=1S/C35H49N5O7/c1-5-21-18-26(31(43)37-25(28(41)30(36)42)17-22-13-9-14-22)40(19-21)32(44)29(35(2,3)4)39-34(46)38-27(24-15-10-16-24)33(45)47-20-23-11-7-6-8-12-23/h5-8,11-12,21-22,24-27,29H,1,9-10,13-20H2,2-4H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t21-,25?,26+,27+,29-/m1/s1
• InChIKey: LINHSVGHOUOSAV-YSKYSXLBSA-N
• XLogP: 2.74
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (CID 143359917) is benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

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

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is C=C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C2CCC2)C(C)(C)C)C1.

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

The InChIKey is LINHSVGHOUOSAV-YSKYSXLBSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-5-21-18-26(31(43)37-25(28(41)30(36)42)17-22-13-9-14-22)40(19-21)32(44)29(35(2,3)4)39-34(46)38-27(24-15-10-16-24)33(45)47-20-23-11-7-6-8-12-23/h5-8,11-12,21-22,24-27,29H,1,9-10,13-20H2,2-4H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t21-,25?,26+,27+,29-/m1/s1.

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

benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate has a molecular weight of 651.81 g/mol, XLogP of 2.74, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is sourced from PubChem (CID 143359917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).