tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H38F3N3O4 — CID 57318776

About tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57318776) has the molecular formula C25H38F3N3O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57318776
• Molecular Formula: C25H38F3N3O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.28
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C25H38F3N3O4/c1-16(2)21(30-23(34)35-24(3,4)5)22(33)29-18(14-17-10-7-6-8-11-17)19(32)15-31-13-9-12-20(31)25(26,27)28/h6-8,10-11,16,18-21,32H,9,12-15H2,1-5H3,(H,29,33)(H,30,34)/t18-,19+,20-,21-/m0/s1
• InChIKey: ZRAJJNMKKNURTJ-WOZUAGRISA-N
• XLogP: 3.65
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57318776) is tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC[C@H]1C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZRAJJNMKKNURTJ-WOZUAGRISA-N. The full InChI is InChI=1S/C25H38F3N3O4/c1-16(2)21(30-23(34)35-24(3,4)5)22(33)29-18(14-17-10-7-6-8-11-17)19(32)15-31-13-9-12-20(31)25(26,27)28/h6-8,10-11,16,18-21,32H,9,12-15H2,1-5H3,(H,29,33)(H,30,34)/t18-,19+,20-,21-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).