(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H38FN3O4S — CID 100513411

IUPAC(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O4S/c1-5-25(27(33)29-20-21(2)3)30(19-17-22-10-7-6-8-11-22)26(32)12-9-18-31(36(4,34)35)24-15-13-23(28)14-16-24/h6-8,10-11,13-16,21,25H,5,9,12,17-20H2,1-4H3,(H,29,33)/t25-/m1/s1
InChIKeyVZZKPECFTORLOV-RUZDIDTESA-N
MW519.68 g/mol
LogP3.99
Rot. Bonds14

About (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513411) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513411
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC Name(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O4S/c1-5-25(27(33)29-20-21(2)3)30(19-17-22-10-7-6-8-11-22)26(32)12-9-18-31(36(4,34)35)24-15-13-23(28)14-16-24/h6-8,10-11,13-16,21,25H,5,9,12,17-20H2,1-4H3,(H,29,33)/t25-/m1/s1
InChIKeyVZZKPECFTORLOV-RUZDIDTESA-N
XLogP3.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132730965
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513399
(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514460
(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
CID 100514848
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731570
N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132733528
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100731875
(2R)-2-[[2-(4-fluorophenyl)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515352

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513411) is (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is VZZKPECFTORLOV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-5-25(27(33)29-20-21(2)3)30(19-17-22-10-7-6-8-11-22)26(32)12-9-18-31(36(4,34)35)24-15-13-23(28)14-16-24/h6-8,10-11,13-16,21,25H,5,9,12,17-20H2,1-4H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 519.68 g/mol, XLogP of 3.99, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).