N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide

C28H40FN3O3S — CID 89357080

IUPACN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide
SMILESCCCN(c1cc(/C=C\C(C)C(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)c1)S(C)(=O)=O
InChIInChI=1S/C28H40FN3O3S/c1-6-14-32(36(5,34)35)25-16-23(13-12-21(4)20(2)3)15-24(18-25)28(33)31-27(26(30)19-29)17-22-10-8-7-9-11-22/h7-13,15-16,18,20-21,26-27H,6,14,17,19,30H2,1-5H3,(H,31,33)/b13-12-/t21?,26-,27-/m0/s1
InChIKeyPPPBDCMYTDUXFS-LRQNANQPSA-N
MW517.71 g/mol
LogP4.81
Rot. Bonds13

About N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide

N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide (PubChem CID 89357080) has the molecular formula C28H40FN3O3S and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide
PubChem CID89357080
Molecular FormulaC28H40FN3O3S
Molecular Weight517.71 g/mol
Exact Mass517.28
IUPAC NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide
SMILESCCCN(c1cc(/C=C\C(C)C(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)c1)S(C)(=O)=O
InChIInChI=1S/C28H40FN3O3S/c1-6-14-32(36(5,34)35)25-16-23(13-12-21(4)20(2)3)15-24(18-25)28(33)31-27(26(30)19-29)17-22-10-8-7-9-11-22/h7-13,15-16,18,20-21,26-27H,6,14,17,19,30H2,1-5H3,(H,31,33)/b13-12-/t21?,26-,27-/m0/s1
InChIKeyPPPBDCMYTDUXFS-LRQNANQPSA-N
XLogP4.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 23647391
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
CID 58738017
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
CID 87632213
3-[2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]benzoic acid
CID 67319367
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide
CID 23647278
3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68961965
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
CID 23398682
[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate
CID 90048292

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide (CID 89357080) is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide is CCCN(c1cc(/C=C\C(C)C(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide?
The InChIKey is PPPBDCMYTDUXFS-LRQNANQPSA-N. The full InChI is InChI=1S/C28H40FN3O3S/c1-6-14-32(36(5,34)35)25-16-23(13-12-21(4)20(2)3)15-24(18-25)28(33)31-27(26(30)19-29)17-22-10-8-7-9-11-22/h7-13,15-16,18,20-21,26-27H,6,14,17,19,30H2,1-5H3,(H,31,33)/b13-12-/t21?,26-,27-/m0/s1.
What are the key properties of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide?
N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide has a molecular weight of 517.71 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-3-[(Z)-3,4-dimethylpent-1-enyl]-5-[methylsulfonyl(propyl)amino]benzamide is sourced from PubChem (CID 89357080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).