N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C31H44FN5O5S — CID 137481922

IUPACN-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NS(=O)(=O)NCc1ccccc1F)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C31H44FN5O5S/c1-21(27(38)36-43(41,42)34-20-22-14-12-13-17-24(22)32)18-19-37(8)29(40)26(30(2,3)4)35-28(39)25(33-7)31(5,6)23-15-10-9-11-16-23/h9-18,25-26,33-34H,19-20H2,1-8H3,(H,35,39)(H,36,38)/b21-18+/t25-,26?/m1/s1
InChIKeyRMHIXUWVWNGYIW-PJHQZVDHSA-N
MW617.79 g/mol
LogP2.78
Rot. Bonds13

About N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 137481922) has the molecular formula C31H44FN5O5S and a molecular weight of 617.79 g/mol. Its IUPAC name is N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound NameN-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID137481922
Molecular FormulaC31H44FN5O5S
Molecular Weight617.79 g/mol
Exact Mass617.30
IUPAC NameN-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NS(=O)(=O)NCc1ccccc1F)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C31H44FN5O5S/c1-21(27(38)36-43(41,42)34-20-22-14-12-13-17-24(22)32)18-19-37(8)29(40)26(30(2,3)4)35-28(39)25(33-7)31(5,6)23-15-10-9-11-16-23/h9-18,25-26,33-34H,19-20H2,1-8H3,(H,35,39)(H,36,38)/b21-18+/t25-,26?/m1/s1
InChIKeyRMHIXUWVWNGYIW-PJHQZVDHSA-N
XLogP2.78
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

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Related Compounds

methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877288
2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid
CID 154937968
(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 145131275
2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
CID 154937974
2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
CID 154937975
(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide
CID 137481945
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide
CID 137481923
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide
CID 123253253
(E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 137481942
tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
CID 144873898

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 137481922) is N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NS(=O)(=O)NCc1ccccc1F)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is RMHIXUWVWNGYIW-PJHQZVDHSA-N. The full InChI is InChI=1S/C31H44FN5O5S/c1-21(27(38)36-43(41,42)34-20-22-14-12-13-17-24(22)32)18-19-37(8)29(40)26(30(2,3)4)35-28(39)25(33-7)31(5,6)23-15-10-9-11-16-23/h9-18,25-26,33-34H,19-20H2,1-8H3,(H,35,39)(H,36,38)/b21-18+/t25-,26?/m1/s1.
What are the key properties of N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 617.79 g/mol, XLogP of 2.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(2-fluorophenyl)methylsulfamoylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 137481922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).