tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H49N4O6P — CID 143104262

About tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143104262) has the molecular formula C27H49N4O6P and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143104262
• Molecular Formula: C27H49N4O6P
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(O)C(=O)NP
• InChI: InChI=1S/C27H49N4O6P/c1-15(2)17-12-13-31(24(35)21(26(3,4)5)29-25(36)37-27(6,7)8)19(17)22(33)28-18(14-16-10-9-11-16)20(32)23(34)30-38/h15-21,32H,9-14,38H2,1-8H3,(H,28,33)(H,29,36)(H,30,34)/t17-,18?,19+,20?,21-/m1/s1
• InChIKey: KGRXDBMENRGPCW-GZDDXCGKSA-N
• XLogP: 2.74
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143104262) is tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(O)C(=O)NP.

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

The InChIKey is KGRXDBMENRGPCW-GZDDXCGKSA-N. The full InChI is InChI=1S/C27H49N4O6P/c1-15(2)17-12-13-31(24(35)21(26(3,4)5)29-25(36)37-27(6,7)8)19(17)22(33)28-18(14-16-10-9-11-16)20(32)23(34)30-38/h15-21,32H,9-14,38H2,1-8H3,(H,28,33)(H,29,36)(H,30,34)/t17-,18?,19+,20?,21-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 556.69 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143104262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).