tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate

C32H53N5O7 — CID 143356982

About tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate

tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate (PubChem CID 143356982) has the molecular formula C32H53N5O7 and a molecular weight of 619.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate
• PubChem CID: 143356982
• Molecular Formula: C32H53N5O7
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.39
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate
• SMILES: 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)OC(C)(C)C)C2CCCC2)C(C)(C)C)C1
• InChI: InChI=1S/C32H53N5O7/c1-18-15-22(27(40)34-21(24(38)26(33)39)16-19-11-10-12-19)37(17-18)28(41)25(31(2,3)4)36-30(43)35-23(20-13-8-9-14-20)29(42)44-32(5,6)7/h18-23,25H,8-17H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,43)/t18-,21?,22+,23+,25-/m1/s1
• InChIKey: CQBKHILWFNDEOJ-QAGFAHAVSA-N
• XLogP: 2.57
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	2.57
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 tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate (CID 143356982) is tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate is 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)OC(C)(C)C)C2CCCC2)C(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate?

The InChIKey is CQBKHILWFNDEOJ-QAGFAHAVSA-N. The full InChI is InChI=1S/C32H53N5O7/c1-18-15-22(27(40)34-21(24(38)26(33)39)16-19-11-10-12-19)37(17-18)28(41)25(31(2,3)4)36-30(43)35-23(20-13-8-9-14-20)29(42)44-32(5,6)7/h18-23,25H,8-17H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,43)/t18-,21?,22+,23+,25-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate?

tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate has a molecular weight of 619.80 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-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]-2-cyclopentylacetate is sourced from PubChem (CID 143356982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).