N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

C27H39N3O6S — CID 68607780

IUPACN-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C27H39N3O6S/c1-3-13-30(14-4-2)37(33,34)15-12-27(32)29-23(16-22-10-11-25-26(17-22)36-20-35-25)24(31)19-28-18-21-8-6-5-7-9-21/h5-11,17,23-24,28,31H,3-4,12-16,18-20H2,1-2H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyPYPFKVNWUJBLRH-ZEQRLZLVSA-N
MW533.69 g/mol
LogP2.44
Rot. Bonds16

About N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (PubChem CID 68607780) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
PubChem CID68607780
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC NameN-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C27H39N3O6S/c1-3-13-30(14-4-2)37(33,34)15-12-27(32)29-23(16-22-10-11-25-26(17-22)36-20-35-25)24(31)19-28-18-21-8-6-5-7-9-21/h5-11,17,23-24,28,31H,3-4,12-16,18-20H2,1-2H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyPYPFKVNWUJBLRH-ZEQRLZLVSA-N
XLogP2.44
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 52.44
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
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-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]butan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68609427
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609174
1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609920
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
2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610413

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The IUPAC name of N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (CID 68607780) is N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.
What is the SMILES notation for N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The canonical SMILES for N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](O)CNCc1ccccc1.
What is the InChIKey of N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
The InChIKey is PYPFKVNWUJBLRH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-3-13-30(14-4-2)37(33,34)15-12-27(32)29-23(16-22-10-11-25-26(17-22)36-20-35-25)24(31)19-28-18-21-8-6-5-7-9-21/h5-11,17,23-24,28,31H,3-4,12-16,18-20H2,1-2H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?
N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide has a molecular weight of 533.69 g/mol, XLogP of 2.44, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(benzylamino)-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is sourced from PubChem (CID 68607780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).