(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

C26H36FN3O4S — CID 100582573

IUPAC(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-17-28-26(32)24(6-2)29(19-21-11-13-22(27)14-12-21)25(31)8-7-18-30(35(4,33)34)23-15-9-20(3)10-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyLXTPZKWEDJGSFO-XMMPIXPASA-N
MW505.66 g/mol
LogP4.01
Rot. Bonds13

About (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (PubChem CID 100582573) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
PubChem CID100582573
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-17-28-26(32)24(6-2)29(19-21-11-13-22(27)14-12-21)25(31)8-7-18-30(35(4,33)34)23-15-9-20(3)10-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyLXTPZKWEDJGSFO-XMMPIXPASA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582944
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
(2S)-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582337
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621592
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682360
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
N-butyl-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132735200
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (CID 100582573) is (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The InChIKey is LXTPZKWEDJGSFO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-5-17-28-26(32)24(6-2)29(19-21-11-13-22(27)14-12-21)25(31)8-7-18-30(35(4,33)34)23-15-9-20(3)10-16-23/h9-16,24H,5-8,17-19H2,1-4H3,(H,28,32)/t24-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide has a molecular weight of 505.66 g/mol, XLogP of 4.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100582573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).