tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H49N4O6P — CID 143351227

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143351227) has the molecular formula C28H49N4O6P and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143351227
• Molecular Formula: C28H49N4O6P
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(=O)NP)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C28H49N4O6P/c1-16(2)12-18-14-20(23(34)29-19(13-17-10-9-11-17)21(33)24(35)31-39)32(15-18)25(36)22(27(3,4)5)30-26(37)38-28(6,7)8/h16-20,22H,9-15,39H2,1-8H3,(H,29,34)(H,30,37)(H,31,35)/t18-,19?,20+,22-/m1/s1
• InChIKey: PPRPDIMQSAIGCM-VAIBRFSZSA-N
• XLogP: 3.34
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143351227) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(=O)NP)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PPRPDIMQSAIGCM-VAIBRFSZSA-N. The full InChI is InChI=1S/C28H49N4O6P/c1-16(2)12-18-14-20(23(34)29-19(13-17-10-9-11-17)21(33)24(35)31-39)32(15-18)25(36)22(27(3,4)5)30-26(37)38-28(6,7)8/h16-20,22H,9-15,39H2,1-8H3,(H,29,34)(H,30,37)(H,31,35)/t18-,19?,20+,22-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.70 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143351227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).