[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate

C37H54F2N4O7S — CID 58998606

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCN(C(C)=O)CC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H54F2N4O7S/c1-5-9-32(10-6-2)51(47,48)24-34(42-37(46)49-31-13-15-43(16-14-31)25(4)44)36(45)50-35(23-41-22-27-12-8-11-26(7-3)17-27)33(40)20-28-18-29(38)21-30(39)19-28/h8,11-12,17-19,21,31-35,41H,5-7,9-10,13-16,20,22-24,40H2,1-4H3,(H,42,46)/t33-,34?,35+/m0/s1
InChIKeyDPAXTMBWXKEECK-ATARTQIPSA-N
MW736.92 g/mol
LogP4.59
Rot. Bonds19

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate (PubChem CID 58998606) has the molecular formula C37H54F2N4O7S and a molecular weight of 736.92 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate
PubChem CID58998606
Molecular FormulaC37H54F2N4O7S
Molecular Weight736.92 g/mol
Exact Mass736.37
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCN(C(C)=O)CC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H54F2N4O7S/c1-5-9-32(10-6-2)51(47,48)24-34(42-37(46)49-31-13-15-43(16-14-31)25(4)44)36(45)50-35(23-41-22-27-12-8-11-26(7-3)17-27)33(40)20-28-18-29(38)21-30(39)19-28/h8,11-12,17-19,21,31-35,41H,5-7,9-10,13-16,20,22-24,40H2,1-4H3,(H,42,46)/t33-,34?,35+/m0/s1
InChIKeyDPAXTMBWXKEECK-ATARTQIPSA-N
XLogP4.59
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.92
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate 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 [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate (CID 58998606) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate is CCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCN(C(C)=O)CC1)C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate?
The InChIKey is DPAXTMBWXKEECK-ATARTQIPSA-N. The full InChI is InChI=1S/C37H54F2N4O7S/c1-5-9-32(10-6-2)51(47,48)24-34(42-37(46)49-31-13-15-43(16-14-31)25(4)44)36(45)50-35(23-41-22-27-12-8-11-26(7-3)17-27)33(40)20-28-18-29(38)21-30(39)19-28/h8,11-12,17-19,21,31-35,41H,5-7,9-10,13-16,20,22-24,40H2,1-4H3,(H,42,46)/t33-,34?,35+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate has a molecular weight of 736.92 g/mol, XLogP of 4.59, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(1-acetylpiperidin-4-yl)oxycarbonylamino]-3-heptan-4-ylsulfonylpropanoate is sourced from PubChem (CID 58998606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).