3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide

C25H39N3O5S2 — CID 10230018

IUPAC3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C25H39N3O5S2/c1-4-12-28(13-5-2)35(31,32)15-11-25(30)27-23(17-22-10-7-14-34-22)24(29)19-26-18-20-8-6-9-21(16-20)33-3/h6-10,14,16,23-24,26,29H,4-5,11-13,15,17-19H2,1-3H3,(H,27,30)/t23-,24+/m0/s1
InChIKeyZMVISMDADFXZNE-BJKOFHAPSA-N
MW525.74 g/mol
LogP2.78
Rot. Bonds17

About 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide

3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide (PubChem CID 10230018) has the molecular formula C25H39N3O5S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
PubChem CID10230018
Molecular FormulaC25H39N3O5S2
Molecular Weight525.74 g/mol
Exact Mass525.23
IUPAC Name3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C25H39N3O5S2/c1-4-12-28(13-5-2)35(31,32)15-11-25(30)27-23(17-22-10-7-14-34-22)24(29)19-26-18-20-8-6-9-21(16-20)33-3/h6-10,14,16,23-24,26,29H,4-5,11-13,15,17-19H2,1-3H3,(H,27,30)/t23-,24+/m0/s1
InChIKeyZMVISMDADFXZNE-BJKOFHAPSA-N
XLogP2.78
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.74
LogP ≤ 52.78
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
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,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
N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69318111
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68611178
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609762
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide?
The IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide (CID 10230018) is 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide.
What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide?
The canonical SMILES for 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccs1)[C@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide?
The InChIKey is ZMVISMDADFXZNE-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H39N3O5S2/c1-4-12-28(13-5-2)35(31,32)15-11-25(30)27-23(17-22-10-7-14-34-22)24(29)19-26-18-20-8-6-9-21(16-20)33-3/h6-10,14,16,23-24,26,29H,4-5,11-13,15,17-19H2,1-3H3,(H,27,30)/t23-,24+/m0/s1.
What are the key properties of 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide?
3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide has a molecular weight of 525.74 g/mol, XLogP of 2.78, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-thiophen-2-ylbutan-2-yl]propanamide is sourced from PubChem (CID 10230018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).