N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H42FN3O6S — CID 133227586

IUPACN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H42FN3O6S/c1-6-27(3)39-37(43)33(22-28-12-8-7-9-13-28)40(24-29-14-10-11-26(2)21-29)36(42)25-41(31-17-15-30(38)16-18-31)48(44,45)32-19-20-34(46-4)35(23-32)47-5/h7-21,23,27,33H,6,22,24-25H2,1-5H3,(H,39,43)
InChIKeySPGSJVMSFUNOBB-UHFFFAOYSA-N
MW675.82 g/mol
LogP5.90
Rot. Bonds15

About N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227586) has the molecular formula C37H42FN3O6S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227586
Molecular FormulaC37H42FN3O6S
Molecular Weight675.82 g/mol
Exact Mass675.28
IUPAC NameN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H42FN3O6S/c1-6-27(3)39-37(43)33(22-28-12-8-7-9-13-28)40(24-29-14-10-11-26(2)21-29)36(42)25-41(31-17-15-30(38)16-18-31)48(44,45)32-19-20-34(46-4)35(23-32)47-5/h7-21,23,27,33H,6,22,24-25H2,1-5H3,(H,39,43)
InChIKeySPGSJVMSFUNOBB-UHFFFAOYSA-N
XLogP5.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227933
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643123
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125110911
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147267
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227603
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100859
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257091
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153523
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100431
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125099336
N-butan-2-yl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227507
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153538

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227586) is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is SPGSJVMSFUNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O6S/c1-6-27(3)39-37(43)33(22-28-12-8-7-9-13-28)40(24-29-14-10-11-26(2)21-29)36(42)25-41(31-17-15-30(38)16-18-31)48(44,45)32-19-20-34(46-4)35(23-32)47-5/h7-21,23,27,33H,6,22,24-25H2,1-5H3,(H,39,43).
What are the key properties of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 675.82 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).