3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C33H43N3O4 — CID 68611332

IUPAC3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccc(C)c(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)27-16-15-24(3)29(21-27)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-28(19-26)40-4/h7-16,19,21,30-31,34,37H,5-6,17-18,20,22-23H2,1-4H3,(H,35,38)
InChIKeyWDZXXYMWMFLSGI-UHFFFAOYSA-N
MW545.72 g/mol
LogP4.76
Rot. Bonds15

About 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68611332) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID68611332
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccc(C)c(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)27-16-15-24(3)29(21-27)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-28(19-26)40-4/h7-16,19,21,30-31,34,37H,5-6,17-18,20,22-23H2,1-4H3,(H,35,38)
InChIKeyWDZXXYMWMFLSGI-UHFFFAOYSA-N
XLogP4.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609425
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832863
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655845
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide
CID 68608584
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide
CID 68606862

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 68611332) is 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1ccc(C)c(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is WDZXXYMWMFLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)27-16-15-24(3)29(21-27)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-28(19-26)40-4/h7-16,19,21,30-31,34,37H,5-6,17-18,20,22-23H2,1-4H3,(H,35,38).
What are the key properties of 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 545.72 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68611332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).