N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H38FN3O5S — CID 132734865

IUPACN-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O5S/c1-7-24(26(33)29-27(2,3)4)30(19-20-13-15-21(28)16-14-20)25(32)12-9-17-31(37(6,34)35)22-10-8-11-23(18-22)36-5/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,29,33)
InChIKeyFKNWFRRYNASXMU-UHFFFAOYSA-N
MW535.68 g/mol
LogP4.10
Rot. Bonds12

About N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132734865) has the molecular formula C27H38FN3O5S and a molecular weight of 535.68 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132734865
Molecular FormulaC27H38FN3O5S
Molecular Weight535.68 g/mol
Exact Mass535.25
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H38FN3O5S/c1-7-24(26(33)29-27(2,3)4)30(19-20-13-15-21(28)16-14-20)25(32)12-9-17-31(37(6,34)35)22-10-8-11-23(18-22)36-5/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,29,33)
InChIKeyFKNWFRRYNASXMU-UHFFFAOYSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731032
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091262
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091263
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132682865
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623950
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133193144
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078353
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100661457
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132734865) is N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is FKNWFRRYNASXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O5S/c1-7-24(26(33)29-27(2,3)4)30(19-20-13-15-21(28)16-14-20)25(32)12-9-17-31(37(6,34)35)22-10-8-11-23(18-22)36-5/h8,10-11,13-16,18,24H,7,9,12,17,19H2,1-6H3,(H,29,33).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 535.68 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132734865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).