(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C24H31F2N3O4S — CID 125087610

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C24H31F2N3O4S/c1-5-17(3)27-24(31)21(6-2)28(15-18-11-13-19(25)14-12-18)23(30)16-29(34(4,32)33)22-10-8-7-9-20(22)26/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,21-/m0/s1
InChIKeyJTLMMNDDAXNWAW-UWJYYQICSA-N
MW495.59 g/mol
LogP3.45
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 125087610) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID125087610
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C24H31F2N3O4S/c1-5-17(3)27-24(31)21(6-2)28(15-18-11-13-19(25)14-12-18)23(30)16-29(34(4,32)33)22-10-8-7-9-20(22)26/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,21-/m0/s1
InChIKeyJTLMMNDDAXNWAW-UWJYYQICSA-N
XLogP3.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125067400
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 125069077
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132727555
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125082406
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737522
N-butan-2-yl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727084
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132945496
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125073287
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711013
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132735112
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132944958

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 125087610) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is JTLMMNDDAXNWAW-UWJYYQICSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-5-17(3)27-24(31)21(6-2)28(15-18-11-13-19(25)14-12-18)23(30)16-29(34(4,32)33)22-10-8-7-9-20(22)26/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 495.59 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125087610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).