1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H44F2N2O5 — CID 59734754

IUPAC1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-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)[C@H](O)COCCc2ccc(C)cc2)c1
InChIInChI=1S/C35H44F2N2O5/c1-5-12-39(13-6-2)35(43)28-16-24(4)15-27(20-28)34(42)38-31(19-26-17-29(36)21-30(37)18-26)33(41)32(40)22-44-14-11-25-9-7-23(3)8-10-25/h7-10,15-18,20-21,31-33,40-41H,5-6,11-14,19,22H2,1-4H3,(H,38,42)/t31-,32+,33+/m0/s1
InChIKeyICTPUCMPHWUALV-WIHCDAFUSA-N
MW610.74 g/mol
LogP5.17
Rot. Bonds16

About 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59734754) has the molecular formula C35H44F2N2O5 and a molecular weight of 610.74 g/mol. Its IUPAC name is 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID59734754
Molecular FormulaC35H44F2N2O5
Molecular Weight610.74 g/mol
Exact Mass610.32
IUPAC Name1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-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)[C@H](O)COCCc2ccc(C)cc2)c1
InChIInChI=1S/C35H44F2N2O5/c1-5-12-39(13-6-2)35(43)28-16-24(4)15-27(20-28)34(42)38-31(19-26-17-29(36)21-30(37)18-26)33(41)32(40)22-44-14-11-25-9-7-23(3)8-10-25/h7-10,15-18,20-21,31-33,40-41H,5-6,11-14,19,22H2,1-4H3,(H,38,42)/t31-,32+,33+/m0/s1
InChIKeyICTPUCMPHWUALV-WIHCDAFUSA-N
XLogP5.17
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59734754) is 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-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)[C@H](O)COCCc2ccc(C)cc2)c1.
What is the InChIKey of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ICTPUCMPHWUALV-WIHCDAFUSA-N. The full InChI is InChI=1S/C35H44F2N2O5/c1-5-12-39(13-6-2)35(43)28-16-24(4)15-27(20-28)34(42)38-31(19-26-17-29(36)21-30(37)18-26)33(41)32(40)22-44-14-11-25-9-7-23(3)8-10-25/h7-10,15-18,20-21,31-33,40-41H,5-6,11-14,19,22H2,1-4H3,(H,38,42)/t31-,32+,33+/m0/s1.
What are the key properties of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 610.74 g/mol, XLogP of 5.17, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[2-(4-methylphenyl)ethoxy]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59734754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).