(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H33FIN3O4S — CID 100647270

IUPAC(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33FIN3O4S/c1-3-4-18-32-29(36)27(19-22-10-6-5-7-11-22)33(20-23-12-8-9-13-26(23)30)28(35)21-34(39(2,37)38)25-16-14-24(31)15-17-25/h5-17,27H,3-4,18-21H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyUKWFBSWSEVSOFA-MHZLTWQESA-N
MW665.57 g/mol
LogP4.75
Rot. Bonds13

About (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100647270) has the molecular formula C29H33FIN3O4S and a molecular weight of 665.57 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100647270
Molecular FormulaC29H33FIN3O4S
Molecular Weight665.57 g/mol
Exact Mass665.12
IUPAC Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33FIN3O4S/c1-3-4-18-32-29(36)27(19-22-10-6-5-7-11-22)33(20-23-12-8-9-13-26(23)30)28(35)21-34(39(2,37)38)25-16-14-24(31)15-17-25/h5-17,27H,3-4,18-21H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyUKWFBSWSEVSOFA-MHZLTWQESA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100645904
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622865
2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132645189
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 132625161
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 100646517
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100651000
(2R)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100646542
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100647270) is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UKWFBSWSEVSOFA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33FIN3O4S/c1-3-4-18-32-29(36)27(19-22-10-6-5-7-11-22)33(20-23-12-8-9-13-26(23)30)28(35)21-34(39(2,37)38)25-16-14-24(31)15-17-25/h5-17,27H,3-4,18-21H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 665.57 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).