N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride

C34H47ClFN3O6S — CID 69324024

IUPACN-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(OC)c1)C[C@](N)(O)CCc1cc(F)cc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C34H46FN3O6S.ClH/c1-4-17-38(18-5-2)45(41,42)19-15-33(39)37(24-29-12-9-13-31(22-29)43-3)26-34(36,40)16-14-28-20-30(35)23-32(21-28)44-25-27-10-7-6-8-11-27;/h6-13,20-23,40H,4-5,14-19,24-26,36H2,1-3H3;1H/t34-;/m1./s1
InChIKeyXRDXPRSPMKLJTI-MDYNBEAQSA-N
MW680.28 g/mol
LogP5.29
Rot. Bonds19

About N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride

N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride (PubChem CID 69324024) has the molecular formula C34H47ClFN3O6S and a molecular weight of 680.28 g/mol. Its IUPAC name is N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride
PubChem CID69324024
Molecular FormulaC34H47ClFN3O6S
Molecular Weight680.28 g/mol
Exact Mass679.29
IUPAC NameN-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(OC)c1)C[C@](N)(O)CCc1cc(F)cc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C34H46FN3O6S.ClH/c1-4-17-38(18-5-2)45(41,42)19-15-33(39)37(24-29-12-9-13-31(22-29)43-3)26-34(36,40)16-14-28-20-30(35)23-32(21-28)44-25-27-10-7-6-8-11-27;/h6-13,20-23,40H,4-5,14-19,24-26,36H2,1-3H3;1H/t34-;/m1./s1
InChIKeyXRDXPRSPMKLJTI-MDYNBEAQSA-N
XLogP5.29
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.28
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride?
The IUPAC name of N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride (CID 69324024) is N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride is CCCN(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(OC)c1)C[C@](N)(O)CCc1cc(F)cc(OCc2ccccc2)c1.Cl.
What is the InChIKey of N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride?
The InChIKey is XRDXPRSPMKLJTI-MDYNBEAQSA-N. The full InChI is InChI=1S/C34H46FN3O6S.ClH/c1-4-17-38(18-5-2)45(41,42)19-15-33(39)37(24-29-12-9-13-31(22-29)43-3)26-34(36,40)16-14-28-20-30(35)23-32(21-28)44-25-27-10-7-6-8-11-27;/h6-13,20-23,40H,4-5,14-19,24-26,36H2,1-3H3;1H/t34-;/m1./s1.
What are the key properties of N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride?
N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride has a molecular weight of 680.28 g/mol, XLogP of 5.29, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 69324024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).