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

C20H30F2N2O4 — CID 11234976

IUPACN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide
SMILESCCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)COCC
InChIInChI=1S/C20H30F2N2O4/c1-4-6-17(24-20(27)12-28-5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1
InChIKeyMTCKLVOTPXGBPV-MNNMKWMVSA-N
MW400.47 g/mol
LogP2.08
Rot. Bonds12

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

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide (PubChem CID 11234976) has the molecular formula C20H30F2N2O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide
PubChem CID11234976
Molecular FormulaC20H30F2N2O4
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide
SMILESCCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)COCC
InChIInChI=1S/C20H30F2N2O4/c1-4-6-17(24-20(27)12-28-5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1
InChIKeyMTCKLVOTPXGBPV-MNNMKWMVSA-N
XLogP2.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide?
The IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide (CID 11234976) is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide is CCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)COCC.
What is the InChIKey of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide?
The InChIKey is MTCKLVOTPXGBPV-MNNMKWMVSA-N. The full InChI is InChI=1S/C20H30F2N2O4/c1-4-6-17(24-20(27)12-28-5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1.
What are the key properties of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide?
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-2-ethoxyacetamide has a molecular weight of 400.47 g/mol, XLogP of 2.08, 12 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-ethoxyacetamide is sourced from PubChem (CID 11234976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).