(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C27H38FN3O4S — CID 100582924

IUPAC(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O4S/c1-6-17-29-27(33)24(7-2)30(19-22-13-15-23(28)16-14-22)26(32)12-9-18-31(36(5,34)35)25-11-8-10-20(3)21(25)4/h8,10-11,13-16,24H,6-7,9,12,17-19H2,1-5H3,(H,29,33)/t24-/m0/s1
InChIKeyAKRJFYHVHOPDAU-DEOSSOPVSA-N
MW519.68 g/mol
LogP4.32
Rot. Bonds13

About (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100582924) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100582924
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC Name(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O4S/c1-6-17-29-27(33)24(7-2)30(19-22-13-15-23(28)16-14-22)26(32)12-9-18-31(36(5,34)35)25-11-8-10-20(3)21(25)4/h8,10-11,13-16,24H,6-7,9,12,17-19H2,1-5H3,(H,29,33)/t24-/m0/s1
InChIKeyAKRJFYHVHOPDAU-DEOSSOPVSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682870
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661617
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132629804
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574540
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739534
(2S)-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582337
(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582573
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582944
2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682601
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100582924) is (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is AKRJFYHVHOPDAU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-6-17-29-27(33)24(7-2)30(19-22-13-15-23(28)16-14-22)26(32)12-9-18-31(36(5,34)35)25-11-8-10-20(3)21(25)4/h8,10-11,13-16,24H,6-7,9,12,17-19H2,1-5H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 519.68 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100582924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).