1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H38F2N2O4 — CID 58619801

IUPAC1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(C)=O)c1
InChIInChI=1S/C29H38F2N2O4/c1-5-11-33(12-6-2)29(37)23-10-8-9-22(16-23)28(36)32-26(27(35)17-21(7-3)19(4)34)15-20-13-24(30)18-25(31)14-20/h8-10,13-14,16,18,21,26-27,35H,5-7,11-12,15,17H2,1-4H3,(H,32,36)/t21-,26?,27+/m1/s1
InChIKeyZKYSIOYKEULVFF-KWKDFTITSA-N
MW516.63 g/mol
LogP4.93
Rot. Bonds14

About 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58619801) has the molecular formula C29H38F2N2O4 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58619801
Molecular FormulaC29H38F2N2O4
Molecular Weight516.63 g/mol
Exact Mass516.28
IUPAC Name1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(C)=O)c1
InChIInChI=1S/C29H38F2N2O4/c1-5-11-33(12-6-2)29(37)23-10-8-9-22(16-23)28(36)32-26(27(35)17-21(7-3)19(4)34)15-20-13-24(30)18-25(31)14-20/h8-10,13-14,16,18,21,26-27,35H,5-7,11-12,15,17H2,1-4H3,(H,32,36)/t21-,26?,27+/m1/s1
InChIKeyZKYSIOYKEULVFF-KWKDFTITSA-N
XLogP4.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 10327259
4-[[[(2R,4S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58619804
4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 10122238
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-[(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,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
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)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 129054328
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58619801) is 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(C)=O)c1.
What is the InChIKey of 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ZKYSIOYKEULVFF-KWKDFTITSA-N. The full InChI is InChI=1S/C29H38F2N2O4/c1-5-11-33(12-6-2)29(37)23-10-8-9-22(16-23)28(36)32-26(27(35)17-21(7-3)19(4)34)15-20-13-24(30)18-25(31)14-20/h8-10,13-14,16,18,21,26-27,35H,5-7,11-12,15,17H2,1-4H3,(H,32,36)/t21-,26?,27+/m1/s1.
What are the key properties of 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 516.63 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).