tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C25H33F2N3O3 — CID 58802500

IUPACtert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(NC2CC2)c1
InChIInChI=1S/C25H33F2N3O3/c1-25(2,3)33-24(32)30-22(12-17-9-18(26)13-19(27)10-17)23(31)15-28-14-16-5-4-6-21(11-16)29-20-7-8-20/h4-6,9-11,13,20,22-23,28-29,31H,7-8,12,14-15H2,1-3H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyXXQCFAWYESVJJI-XZOQPEGZSA-N
MW461.55 g/mol
LogP4.13
Rot. Bonds10

About tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 58802500) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
PubChem CID58802500
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Nametert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(NC2CC2)c1
InChIInChI=1S/C25H33F2N3O3/c1-25(2,3)33-24(32)30-22(12-17-9-18(26)13-19(27)10-17)23(31)15-28-14-16-5-4-6-21(11-16)29-20-7-8-20/h4-6,9-11,13,20,22-23,28-29,31H,7-8,12,14-15H2,1-3H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyXXQCFAWYESVJJI-XZOQPEGZSA-N
XLogP4.13
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 58802500) is tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(NC2CC2)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is XXQCFAWYESVJJI-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-25(2,3)33-24(32)30-22(12-17-9-18(26)13-19(27)10-17)23(31)15-28-14-16-5-4-6-21(11-16)29-20-7-8-20/h4-6,9-11,13,20,22-23,28-29,31H,7-8,12,14-15H2,1-3H3,(H,30,32)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 461.55 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[[3-(cyclopropylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 58802500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).