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

C29H40F2N2O6 — CID 59734782

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C(O)COCCOC)c(C)c1
InChIInChI=1S/C29H40F2N2O6/c1-5-9-33(10-6-2)29(37)21-7-8-24(19(3)13-21)28(36)32-25(16-20-14-22(30)17-23(31)15-20)27(35)26(34)18-39-12-11-38-4/h7-8,13-15,17,25-27,34-35H,5-6,9-12,16,18H2,1-4H3,(H,32,36)/t25-,26?,27+/m0/s1
InChIKeySPYSVDTWMBHSDB-DRXLFZDCSA-N
MW550.64 g/mol
LogP3.26
Rot. Bonds16

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide (PubChem CID 59734782) has the molecular formula C29H40F2N2O6 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
PubChem CID59734782
Molecular FormulaC29H40F2N2O6
Molecular Weight550.64 g/mol
Exact Mass550.29
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C(O)COCCOC)c(C)c1
InChIInChI=1S/C29H40F2N2O6/c1-5-9-33(10-6-2)29(37)21-7-8-24(19(3)13-21)28(36)32-25(16-20-14-22(30)17-23(31)15-20)27(35)26(34)18-39-12-11-38-4/h7-8,13-15,17,25-27,34-35H,5-6,9-12,16,18H2,1-4H3,(H,32,36)/t25-,26?,27+/m0/s1
InChIKeySPYSVDTWMBHSDB-DRXLFZDCSA-N
XLogP3.26
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide (CID 59734782) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide is CCCN(CCC)C(=O)c1ccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C(O)COCCOC)c(C)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?
The InChIKey is SPYSVDTWMBHSDB-DRXLFZDCSA-N. The full InChI is InChI=1S/C29H40F2N2O6/c1-5-9-33(10-6-2)29(37)21-7-8-24(19(3)13-21)28(36)32-25(16-20-14-22(30)17-23(31)15-20)27(35)26(34)18-39-12-11-38-4/h7-8,13-15,17,25-27,34-35H,5-6,9-12,16,18H2,1-4H3,(H,32,36)/t25-,26?,27+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.26, 16 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)-3,4-dihydroxy-5-(2-methoxyethoxy)pentan-2-yl]-2-methyl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 59734782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).