[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate

C35H43F2N5O4S — CID 10417008

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cnc(CC(C)C)s2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2ncco2)c1
InChIInChI=1S/C35H43F2N5O4S/c1-5-8-42(9-6-2)34(43)25-15-24(33-40-7-10-45-33)16-26(17-25)35(44)46-31(30(38)14-23-12-27(36)18-28(37)13-23)21-39-19-29-20-41-32(47-29)11-22(3)4/h7,10,12-13,15-18,20,22,30-31,39H,5-6,8-9,11,14,19,21,38H2,1-4H3/t30-,31+/m0/s1
InChIKeyOGUOOBJJTGCHDT-IOWSJCHKSA-N
MW667.82 g/mol
LogP6.42
Rot. Bonds17

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate (PubChem CID 10417008) has the molecular formula C35H43F2N5O4S and a molecular weight of 667.82 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
PubChem CID10417008
Molecular FormulaC35H43F2N5O4S
Molecular Weight667.82 g/mol
Exact Mass667.30
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cnc(CC(C)C)s2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2ncco2)c1
InChIInChI=1S/C35H43F2N5O4S/c1-5-8-42(9-6-2)34(43)25-15-24(33-40-7-10-45-33)16-26(17-25)35(44)46-31(30(38)14-23-12-27(36)18-28(37)13-23)21-39-19-29-20-41-32(47-29)11-22(3)4/h7,10,12-13,15-18,20,22,30-31,39H,5-6,8-9,11,14,19,21,38H2,1-4H3/t30-,31+/m0/s1
InChIKeyOGUOOBJJTGCHDT-IOWSJCHKSA-N
XLogP6.42
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate (CID 10417008) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate is CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cnc(CC(C)C)s2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(-c2ncco2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate?
The InChIKey is OGUOOBJJTGCHDT-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H43F2N5O4S/c1-5-8-42(9-6-2)34(43)25-15-24(33-40-7-10-45-33)16-26(17-25)35(44)46-31(30(38)14-23-12-27(36)18-28(37)13-23)21-39-19-29-20-41-32(47-29)11-22(3)4/h7,10,12-13,15-18,20,22,30-31,39H,5-6,8-9,11,14,19,21,38H2,1-4H3/t30-,31+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate has a molecular weight of 667.82 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 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-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 10417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).