1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H48F2N4O4 — CID 68608395

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN2CCN(C)CC2C(O)c2ccccc2)c1
InChIInChI=1S/C37H48F2N4O4/c1-5-12-42(13-6-2)37(47)29-17-25(3)16-28(21-29)36(46)40-32(20-26-18-30(38)22-31(39)19-26)34(44)24-43-15-14-41(4)23-33(43)35(45)27-10-8-7-9-11-27/h7-11,16-19,21-22,32-35,44-45H,5-6,12-15,20,23-24H2,1-4H3,(H,40,46)/t32-,33?,34+,35?/m0/s1
InChIKeyACIGQVPYOVHURD-CXUMPJCRSA-N
MW650.81 g/mol
LogP4.59
Rot. Bonds14

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68608395) has the molecular formula C37H48F2N4O4 and a molecular weight of 650.81 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID68608395
Molecular FormulaC37H48F2N4O4
Molecular Weight650.81 g/mol
Exact Mass650.36
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN2CCN(C)CC2C(O)c2ccccc2)c1
InChIInChI=1S/C37H48F2N4O4/c1-5-12-42(13-6-2)37(47)29-17-25(3)16-28(21-29)36(46)40-32(20-26-18-30(38)22-31(39)19-26)34(44)24-43-15-14-41(4)23-33(43)35(45)27-10-8-7-9-11-27/h7-11,16-19,21-22,32-35,44-45H,5-6,12-15,20,23-24H2,1-4H3,(H,40,46)/t32-,33?,34+,35?/m0/s1
InChIKeyACIGQVPYOVHURD-CXUMPJCRSA-N
XLogP4.59
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.81
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586541
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10218441
1-N-[(2S,4R)-1-(3,5-difluorophenyl)-5-(2,3-dihydroindol-1-yl)-3,4-dihydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 163924653
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420474
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-[(2-methoxyacetyl)amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420815
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10312207

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68608395) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN2CCN(C)CC2C(O)c2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ACIGQVPYOVHURD-CXUMPJCRSA-N. The full InChI is InChI=1S/C37H48F2N4O4/c1-5-12-42(13-6-2)37(47)29-17-25(3)16-28(21-29)36(46)40-32(20-26-18-30(38)22-31(39)19-26)34(44)24-43-15-14-41(4)23-33(43)35(45)27-10-8-7-9-11-27/h7-11,16-19,21-22,32-35,44-45H,5-6,12-15,20,23-24H2,1-4H3,(H,40,46)/t32-,33?,34+,35?/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 650.81 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-[hydroxy(phenyl)methyl]-4-methylpiperazin-1-yl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68608395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).