N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide

C21H32F2N2O4 — CID 11292895

IUPACN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide
SMILESCCCOCC(=O)NC(CCC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H32F2N2O4/c1-4-6-18(25-21(28)13-29-7-5-2)12-20(27)19(24-14(3)26)10-15-8-16(22)11-17(23)9-15/h8-9,11,18-20,27H,4-7,10,12-13H2,1-3H3,(H,24,26)(H,25,28)/t18?,19-,20-/m0/s1
InChIKeyLTBNGWCSBQFPQQ-YPJRHXLCSA-N
MW414.49 g/mol
LogP2.47
Rot. Bonds13

About N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide (PubChem CID 11292895) has the molecular formula C21H32F2N2O4 and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide
PubChem CID11292895
Molecular FormulaC21H32F2N2O4
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide
SMILESCCCOCC(=O)NC(CCC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H32F2N2O4/c1-4-6-18(25-21(28)13-29-7-5-2)12-20(27)19(24-14(3)26)10-15-8-16(22)11-17(23)9-15/h8-9,11,18-20,27H,4-7,10,12-13H2,1-3H3,(H,24,26)(H,25,28)/t18?,19-,20-/m0/s1
InChIKeyLTBNGWCSBQFPQQ-YPJRHXLCSA-N
XLogP2.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide?
The IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide (CID 11292895) is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide.
What is the SMILES notation for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide?
The canonical SMILES for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide is CCCOCC(=O)NC(CCC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide?
The InChIKey is LTBNGWCSBQFPQQ-YPJRHXLCSA-N. The full InChI is InChI=1S/C21H32F2N2O4/c1-4-6-18(25-21(28)13-29-7-5-2)12-20(27)19(24-14(3)26)10-15-8-16(22)11-17(23)9-15/h8-9,11,18-20,27H,4-7,10,12-13H2,1-3H3,(H,24,26)(H,25,28)/t18?,19-,20-/m0/s1.
What are the key properties of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide?
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide has a molecular weight of 414.49 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-propoxyacetamide is sourced from PubChem (CID 11292895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).