3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide

C27H41N3O6S — CID 21085813

IUPAC3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(O)CNCc1cccc(OC)c1
InChIInChI=1S/C27H41N3O6S/c1-4-14-30(15-5-2)37(34,35)16-13-27(33)29-25(18-21-9-11-23(31)12-10-21)26(32)20-28-19-22-7-6-8-24(17-22)36-3/h6-12,17,25-26,28,31-32H,4-5,13-16,18-20H2,1-3H3,(H,29,33)
InChIKeyDCBJAXIZNCFOFK-UHFFFAOYSA-N
MW535.71 g/mol
LogP2.42
Rot. Bonds17

About 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide

3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide (PubChem CID 21085813) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide.

Molecular Properties

Compound Name3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
PubChem CID21085813
Molecular FormulaC27H41N3O6S
Molecular Weight535.71 g/mol
Exact Mass535.27
IUPAC Name3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(O)CNCc1cccc(OC)c1
InChIInChI=1S/C27H41N3O6S/c1-4-14-30(15-5-2)37(34,35)16-13-27(33)29-25(18-21-9-11-23(31)12-10-21)26(32)20-28-19-22-7-6-8-24(17-22)36-3/h6-12,17,25-26,28,31-32H,4-5,13-16,18-20H2,1-3H3,(H,29,33)
InChIKeyDCBJAXIZNCFOFK-UHFFFAOYSA-N
XLogP2.42
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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,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
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,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68611178
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68607780
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide?
The IUPAC name of 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide (CID 21085813) is 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide.
What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide?
The canonical SMILES for 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)NC(Cc1ccc(O)cc1)C(O)CNCc1cccc(OC)c1.
What is the InChIKey of 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide?
The InChIKey is DCBJAXIZNCFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-4-14-30(15-5-2)37(34,35)16-13-27(33)29-25(18-21-9-11-23(31)12-10-21)26(32)20-28-19-22-7-6-8-24(17-22)36-3/h6-12,17,25-26,28,31-32H,4-5,13-16,18-20H2,1-3H3,(H,29,33).
What are the key properties of 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide?
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide has a molecular weight of 535.71 g/mol, XLogP of 2.42, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide is sourced from PubChem (CID 21085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).