3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate

C53H68F4N4O6 — CID 158686958

About 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate

3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate (PubChem CID 158686958) has the molecular formula C53H68F4N4O6 and a molecular weight of 933.14 g/mol. Its IUPAC name is 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
• PubChem CID: 158686958
• Molecular Formula: C53H68F4N4O6
• Molecular Weight: 933.14 g/mol
• Exact Mass: 932.51
• IUPAC Name: 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1.CC1(c2cccc(C3(NCC(O)C(N)Cc4cc(F)cc(F)c4)CC3)c2)CCCO1
• InChI: InChI=1S/C29H38F2N2O4.C24H30F2N2O2/c1-27(2,3)37-26(35)33-24(15-19-13-22(30)17-23(31)14-19)25(34)18-32-29(10-11-29)21-8-5-7-20(16-21)28(4)9-6-12-36-28;1-23(6-3-9-30-23)17-4-2-5-18(13-17)24(7-8-24)28-15-22(29)21(27)12-16-10-19(25)14-20(26)11-16/h5,7-8,13-14,16-17,24-25,32,34H,6,9-12,15,18H2,1-4H3,(H,33,35);2,4-5,10-11,13-14,21-22,28-29H,3,6-9,12,15,27H2,1H3
• InChIKey: IFWBWQXPHZKMRG-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 147.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.14
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?

The IUPAC name of 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate (CID 158686958) is 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?

The canonical SMILES for 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1.CC1(c2cccc(C3(NCC(O)C(N)Cc4cc(F)cc(F)c4)CC3)c2)CCCO1.

What is the InChIKey of 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?

The InChIKey is IFWBWQXPHZKMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O4.C24H30F2N2O2/c1-27(2,3)37-26(35)33-24(15-19-13-22(30)17-23(31)14-19)25(34)18-32-29(10-11-29)21-8-5-7-20(16-21)28(4)9-6-12-36-28;1-23(6-3-9-30-23)17-4-2-5-18(13-17)24(7-8-24)28-15-22(29)21(27)12-16-10-19(25)14-20(26)11-16/h5,7-8,13-14,16-17,24-25,32,34H,6,9-12,15,18H2,1-4H3,(H,33,35);2,4-5,10-11,13-14,21-22,28-29H,3,6-9,12,15,27H2,1H3.

What are the key properties of 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?

3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate has a molecular weight of 933.14 g/mol, XLogP of 8.57, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 158686958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).