[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C38H44F2N4O4 — CID 69321726

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccc(OC)nc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C38H44F2N4O4/c1-5-12-44(13-6-2)37(45)30-14-25(3)15-31(20-30)38(46)48-35(34(41)19-27-17-32(39)21-33(40)18-27)24-42-22-26-8-7-9-28(16-26)29-10-11-36(47-4)43-23-29/h7-11,14-18,20-21,23,34-35,42H,5-6,12-13,19,22,24,41H2,1-4H3
InChIKeyMSBFGWSSAVEKHS-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.49
Rot. Bonds16

About [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69321726) has the molecular formula C38H44F2N4O4 and a molecular weight of 658.79 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69321726
Molecular FormulaC38H44F2N4O4
Molecular Weight658.79 g/mol
Exact Mass658.33
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccc(OC)nc3)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C38H44F2N4O4/c1-5-12-44(13-6-2)37(45)30-14-25(3)15-31(20-30)38(46)48-35(34(41)19-27-17-32(39)21-33(40)18-27)24-42-22-26-8-7-9-28(16-26)29-10-11-36(47-4)43-23-29/h7-11,14-18,20-21,23,34-35,42H,5-6,12-13,19,22,24,41H2,1-4H3
InChIKeyMSBFGWSSAVEKHS-UHFFFAOYSA-N
XLogP6.49
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795
US10844044, Example 261
CID 146455803
Hydroxyethylamine-based inhibitor 17d
CID 6539271
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536289
N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536323
N-[4-(methylamino)cyclohexyl]-5-phenyl-N-[(3-pyridin-4-ylphenyl)methyl]furan-2-carboxamide
CID 71453326
1-N-[(2S,3R)-3-hydroxy-4-[2-(5-methoxy-3-pyridinyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655843
4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)-3-morpholin-4-ylpropyl]benzamide
CID 155511505

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69321726) is [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNCc2cccc(-c3ccc(OC)nc3)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is MSBFGWSSAVEKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N4O4/c1-5-12-44(13-6-2)37(45)30-14-25(3)15-31(20-30)38(46)48-35(34(41)19-27-17-32(39)21-33(40)18-27)24-42-22-26-8-7-9-28(16-26)29-10-11-36(47-4)43-23-29/h7-11,14-18,20-21,23,34-35,42H,5-6,12-13,19,22,24,41H2,1-4H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 658.79 g/mol, XLogP of 6.49, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69321726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).