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

C24H41ClFN3O4S — CID 69320089

IUPACN-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-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(Cl)c1
InChIInChI=1S/C24H41ClFN3O4S/c1-5-9-29(10-6-2)34(32,33)12-8-24(31)28(11-7-18(3)4)17-23(30)22(27)15-19-13-20(25)16-21(26)14-19/h13-14,16,18,22-23,30H,5-12,15,17,27H2,1-4H3/t22-,23+/m0/s1
InChIKeyDFNCPEGFNTTYCY-XZOQPEGZSA-N
MW522.13 g/mol
LogP3.43
Rot. Bonds16

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

N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide (PubChem CID 69320089) has the molecular formula C24H41ClFN3O4S and a molecular weight of 522.13 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide
PubChem CID69320089
Molecular FormulaC24H41ClFN3O4S
Molecular Weight522.13 g/mol
Exact Mass521.25
IUPAC NameN-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-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(Cl)c1
InChIInChI=1S/C24H41ClFN3O4S/c1-5-9-29(10-6-2)34(32,33)12-8-24(31)28(11-7-18(3)4)17-23(30)22(27)15-19-13-20(25)16-21(26)14-19/h13-14,16,18,22-23,30H,5-12,15,17,27H2,1-4H3/t22-,23+/m0/s1
InChIKeyDFNCPEGFNTTYCY-XZOQPEGZSA-N
XLogP3.43
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.13
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide (CID 69320089) is N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-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(Cl)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
The InChIKey is DFNCPEGFNTTYCY-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H41ClFN3O4S/c1-5-9-29(10-6-2)34(32,33)12-8-24(31)28(11-7-18(3)4)17-23(30)22(27)15-19-13-20(25)16-21(26)14-19/h13-14,16,18,22-23,30H,5-12,15,17,27H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide?
N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide has a molecular weight of 522.13 g/mol, XLogP of 3.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-2-hydroxybutyl]-3-(dipropylsulfamoyl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 69320089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).