tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate

C39H45F4N3O6 — CID 130276278

IUPACtert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC2(CCCC3(C2)OCCO3)C1
InChIInChI=1S/C39H45F4N3O6/c1-37(2,3)52-36(48)46-21-29(51-38(23-46)14-5-15-39(22-38)49-16-17-50-39)12-13-30-31(43)6-4-7-32(30)45-35(47)34(44)33(24-8-10-26(40)11-9-24)25-18-27(41)20-28(42)19-25/h4,6-11,18-20,29,33-34H,5,12-17,21-23,44H2,1-3H3,(H,45,47)/t29-,33+,34+,38?/m1/s1
InChIKeyAHHLVNKEAGYIMC-XUOJUTRLSA-N
MW727.80 g/mol
LogP6.97
Rot. Bonds8

About tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate

tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate (PubChem CID 130276278) has the molecular formula C39H45F4N3O6 and a molecular weight of 727.80 g/mol. Its IUPAC name is tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate
PubChem CID130276278
Molecular FormulaC39H45F4N3O6
Molecular Weight727.80 g/mol
Exact Mass727.32
IUPAC Nametert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC2(CCCC3(C2)OCCO3)C1
InChIInChI=1S/C39H45F4N3O6/c1-37(2,3)52-36(48)46-21-29(51-38(23-46)14-5-15-39(22-38)49-16-17-50-39)12-13-30-31(43)6-4-7-32(30)45-35(47)34(44)33(24-8-10-26(40)11-9-24)25-18-27(41)20-28(42)19-25/h4,6-11,18-20,29,33-34H,5,12-17,21-23,44H2,1-3H3,(H,45,47)/t29-,33+,34+,38?/m1/s1
InChIKeyAHHLVNKEAGYIMC-XUOJUTRLSA-N
XLogP6.97
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate?
The IUPAC name of tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate (CID 130276278) is tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate.
What is the SMILES notation for tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate?
The canonical SMILES for tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OC2(CCCC3(C2)OCCO3)C1.
What is the InChIKey of tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate?
The InChIKey is AHHLVNKEAGYIMC-XUOJUTRLSA-N. The full InChI is InChI=1S/C39H45F4N3O6/c1-37(2,3)52-36(48)46-21-29(51-38(23-46)14-5-15-39(22-38)49-16-17-50-39)12-13-30-31(43)6-4-7-32(30)45-35(47)34(44)33(24-8-10-26(40)11-9-24)25-18-27(41)20-28(42)19-25/h4,6-11,18-20,29,33-34H,5,12-17,21-23,44H2,1-3H3,(H,45,47)/t29-,33+,34+,38?/m1/s1.
What are the key properties of tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate?
tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate has a molecular weight of 727.80 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R)-9-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]-1,4,8-trioxa-11-azadispiro[4.1.57.35]pentadecane-11-carboxylate is sourced from PubChem (CID 130276278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).