3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride

C34H47ClFN3O6S — CID 68609977

IUPAC3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccc2)c1)[C@@H](O)CNCc1cccc(OC)c1.Cl
InChIInChI=1S/C34H46FN3O6S.ClH/c1-4-15-38(16-5-2)45(41,42)17-14-34(40)37-32(33(39)24-36-23-27-12-9-13-30(19-27)43-3)21-28-18-29(35)22-31(20-28)44-25-26-10-7-6-8-11-26;/h6-13,18-20,22,32-33,36,39H,4-5,14-17,21,23-25H2,1-3H3,(H,37,40);1H/t32-,33-;/m0./s1
InChIKeyJWDCZOUTIDAWRZ-MLGYITDRSA-N
MW680.28 g/mol
LogP4.86
Rot. Bonds20

About 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride

3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride (PubChem CID 68609977) has the molecular formula C34H47ClFN3O6S and a molecular weight of 680.28 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
PubChem CID68609977
Molecular FormulaC34H47ClFN3O6S
Molecular Weight680.28 g/mol
Exact Mass679.29
IUPAC Name3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccc2)c1)[C@@H](O)CNCc1cccc(OC)c1.Cl
InChIInChI=1S/C34H46FN3O6S.ClH/c1-4-15-38(16-5-2)45(41,42)17-14-34(40)37-32(33(39)24-36-23-27-12-9-13-30(19-27)43-3)21-28-18-29(35)22-31(20-28)44-25-26-10-7-6-8-11-26;/h6-13,18-20,22,32-33,36,39H,4-5,14-17,21,23-25H2,1-3H3,(H,37,40);1H/t32-,33-;/m0./s1
InChIKeyJWDCZOUTIDAWRZ-MLGYITDRSA-N
XLogP4.86
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.28
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
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-(furan-3-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 68610799
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-naphthalen-1-ylbutan-2-yl]propanamide
CID 68606898
3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
CID 10230018
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
CID 158190047
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride?
The IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride (CID 68609977) is 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride?
The canonical SMILES for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccc2)c1)[C@@H](O)CNCc1cccc(OC)c1.Cl.
What is the InChIKey of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride?
The InChIKey is JWDCZOUTIDAWRZ-MLGYITDRSA-N. The full InChI is InChI=1S/C34H46FN3O6S.ClH/c1-4-15-38(16-5-2)45(41,42)17-14-34(40)37-32(33(39)24-36-23-27-12-9-13-30(19-27)43-3)21-28-18-29(35)22-31(20-28)44-25-26-10-7-6-8-11-26;/h6-13,18-20,22,32-33,36,39H,4-5,14-17,21,23-25H2,1-3H3,(H,37,40);1H/t32-,33-;/m0./s1.
What are the key properties of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride?
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride has a molecular weight of 680.28 g/mol, XLogP of 4.86, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 68609977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).