N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide

C27H42F2N4O5S — CID 68609427

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)no1
InChIInChI=1S/C27H42F2N4O5S/c1-5-8-33(9-6-2)39(36,37)10-7-27(35)31-25(14-20-12-21(28)15-22(29)13-20)26(34)18-30-17-24-16-23(32-38-24)11-19(3)4/h12-13,15-16,19,25-26,30,34H,5-11,14,17-18H2,1-4H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyGXTZJACGVCSJQM-UIOOFZCWSA-N
MW572.72 g/mol
LogP3.17
Rot. Bonds18

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide (PubChem CID 68609427) has the molecular formula C27H42F2N4O5S and a molecular weight of 572.72 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide
PubChem CID68609427
Molecular FormulaC27H42F2N4O5S
Molecular Weight572.72 g/mol
Exact Mass572.28
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)no1
InChIInChI=1S/C27H42F2N4O5S/c1-5-8-33(9-6-2)39(36,37)10-7-27(35)31-25(14-20-12-21(28)15-22(29)13-20)26(34)18-30-17-24-16-23(32-38-24)11-19(3)4/h12-13,15-16,19,25-26,30,34H,5-11,14,17-18H2,1-4H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyGXTZJACGVCSJQM-UIOOFZCWSA-N
XLogP3.17
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.72
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68609868
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68611178
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide
CID 68607591
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
CID 68609977
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(furan-3-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 68610799
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
CID 10230018
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide
CID 68606898
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
CID 142191660

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide (CID 68609427) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cc(CC(C)C)no1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The InChIKey is GXTZJACGVCSJQM-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H42F2N4O5S/c1-5-8-33(9-6-2)39(36,37)10-7-27(35)31-25(14-20-12-21(28)15-22(29)13-20)26(34)18-30-17-24-16-23(32-38-24)11-19(3)4/h12-13,15-16,19,25-26,30,34H,5-11,14,17-18H2,1-4H3,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide has a molecular weight of 572.72 g/mol, XLogP of 3.17, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide is sourced from PubChem (CID 68609427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).