cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C28H45N5O7 — CID 143355250

About cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143355250) has the molecular formula C28H45N5O7 and a molecular weight of 563.70 g/mol. Its IUPAC name is cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143355250
• Molecular Formula: C28H45N5O7
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.33
• IUPAC Name: cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OC2CCCC2)C(C)(C)C)C1
• InChI: InChI=1S/C28H45N5O7/c1-16-12-20(25(37)31-19(22(35)24(29)36)13-17-8-7-9-17)33(15-16)26(38)23(28(2,3)4)32-27(39)30-14-21(34)40-18-10-5-6-11-18/h16-20,23H,5-15H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t16-,19?,20+,23?/m1/s1
• InChIKey: QAQQMRVGIRTQDQ-YGDDZIOGSA-N
• XLogP: 1.15
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.15
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 cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143355250) is cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OC2CCCC2)C(C)(C)C)C1.

What is the InChIKey of cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is QAQQMRVGIRTQDQ-YGDDZIOGSA-N. The full InChI is InChI=1S/C28H45N5O7/c1-16-12-20(25(37)31-19(22(35)24(29)36)13-17-8-7-9-17)33(15-16)26(38)23(28(2,3)4)32-27(39)30-14-21(34)40-18-10-5-6-11-18/h16-20,23H,5-15H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,39)/t16-,19?,20+,23?/m1/s1.

What are the key properties of cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 563.70 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143355250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).