tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C38H48F3N5O5 — CID 67218797

About tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 67218797) has the molecular formula C38H48F3N5O5 and a molecular weight of 711.83 g/mol. Its IUPAC name is tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 67218797
• Molecular Formula: C38H48F3N5O5
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.36
• IUPAC Name: tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• SMILES: CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)n2c1CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C38H48F3N5O5/c1-6-44(7-2)34(49)28-22-30(46-19-18-45(24-31(28)46)35(50)51-36(3,4)5)33(48)43-29(20-25-12-9-8-10-13-25)32(47)23-42-37(16-17-37)26-14-11-15-27(21-26)38(39,40)41/h8-15,21-22,29,32,42,47H,6-7,16-20,23-24H2,1-5H3,(H,43,48)/t29-,32+/m0/s1
• InChIKey: CAICDEXBTDQTHY-BHDXBOSCSA-N
• XLogP: 5.72
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 67218797) is tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)n2c1CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is CAICDEXBTDQTHY-BHDXBOSCSA-N. The full InChI is InChI=1S/C38H48F3N5O5/c1-6-44(7-2)34(49)28-22-30(46-19-18-45(24-31(28)46)35(50)51-36(3,4)5)33(48)43-29(20-25-12-9-8-10-13-25)32(47)23-42-37(16-17-37)26-14-11-15-27(21-26)38(39,40)41/h8-15,21-22,29,32,42,47H,6-7,16-20,23-24H2,1-5H3,(H,43,48)/t29-,32+/m0/s1.

What are the key properties of tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 711.83 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 67218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).