(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide

C26H36FN3O4S — CID 100582318

IUPAC(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-16-28-26(32)23(7-2)29(17-20-12-14-21(27)15-13-20)25(31)18-30(35(5,33)34)24-11-9-8-10-22(24)19(3)4/h8-15,19,23H,6-7,16-18H2,1-5H3,(H,28,32)/t23-/m0/s1
InChIKeyXOBYPXAGMDPMDK-QHCPKHFHSA-N
MW505.66 g/mol
LogP4.05
Rot. Bonds12

About (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100582318) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100582318
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-16-28-26(32)23(7-2)29(17-20-12-14-21(27)15-13-20)25(31)18-30(35(5,33)34)24-11-9-8-10-22(24)19(3)4/h8-15,19,23H,6-7,16-18H2,1-5H3,(H,28,32)/t23-/m0/s1
InChIKeyXOBYPXAGMDPMDK-QHCPKHFHSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 125069077
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100623248
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 132681980
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057
(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636183
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100579262
(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650554
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740034
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132727542
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132680534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide (CID 100582318) is (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is XOBYPXAGMDPMDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-6-16-28-26(32)23(7-2)29(17-20-12-14-21(27)15-13-20)25(31)18-30(35(5,33)34)24-11-9-8-10-22(24)19(3)4/h8-15,19,23H,6-7,16-18H2,1-5H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 505.66 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).