N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide

C31H48FN3O5S — CID 69318101

IUPACN-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(OCc2ccccc2)c1
InChIInChI=1S/C31H48FN3O5S/c1-5-14-35(15-6-2)41(38,39)17-13-31(37)34(16-12-24(3)4)22-30(36)29(33)20-26-18-27(32)21-28(19-26)40-23-25-10-8-7-9-11-25/h7-11,18-19,21,24,29-30,36H,5-6,12-17,20,22-23,33H2,1-4H3/t29-,30+/m0/s1
InChIKeyTUKFIRVETOKXDE-XZWHSSHBSA-N
MW593.81 g/mol
LogP4.35
Rot. Bonds19

About N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide

N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide (PubChem CID 69318101) has the molecular formula C31H48FN3O5S and a molecular weight of 593.81 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide
PubChem CID69318101
Molecular FormulaC31H48FN3O5S
Molecular Weight593.81 g/mol
Exact Mass593.33
IUPAC NameN-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide
SMILESCCCN(CCC)S(=O)(=O)CCC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(OCc2ccccc2)c1
InChIInChI=1S/C31H48FN3O5S/c1-5-14-35(15-6-2)41(38,39)17-13-31(37)34(16-12-24(3)4)22-30(36)29(33)20-26-18-27(32)21-28(19-26)40-23-25-10-8-7-9-11-25/h7-11,18-19,21,24,29-30,36H,5-6,12-17,20,22-23,33H2,1-4H3/t29-,30+/m0/s1
InChIKeyTUKFIRVETOKXDE-XZWHSSHBSA-N
XLogP4.35
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.81
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide (CID 69318101) is N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N(CCC(C)C)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(OCc2ccccc2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The InChIKey is TUKFIRVETOKXDE-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H48FN3O5S/c1-5-14-35(15-6-2)41(38,39)17-13-31(37)34(16-12-24(3)4)22-30(36)29(33)20-26-18-27(32)21-28(19-26)40-23-25-10-8-7-9-11-25/h7-11,18-19,21,24,29-30,36H,5-6,12-17,20,22-23,33H2,1-4H3/t29-,30+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide has a molecular weight of 593.81 g/mol, XLogP of 4.35, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 69318101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).