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

C24H36F2N2O3 — CID 11154866

IUPACN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide
SMILESCCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1
InChIInChI=1S/C24H36F2N2O3/c1-3-6-21(28-24(31)10-9-17-7-4-5-8-17)15-23(30)22(27-16(2)29)13-18-11-19(25)14-20(26)12-18/h11-12,14,17,21-23,30H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,31)/t21?,22-,23-/m0/s1
InChIKeyIILISVSIWDSLKI-KXNJDZORSA-N
MW438.56 g/mol
LogP4.02
Rot. Bonds12

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

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide (PubChem CID 11154866) has the molecular formula C24H36F2N2O3 and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide
PubChem CID11154866
Molecular FormulaC24H36F2N2O3
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide
SMILESCCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1
InChIInChI=1S/C24H36F2N2O3/c1-3-6-21(28-24(31)10-9-17-7-4-5-8-17)15-23(30)22(27-16(2)29)13-18-11-19(25)14-20(26)12-18/h11-12,14,17,21-23,30H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,31)/t21?,22-,23-/m0/s1
InChIKeyIILISVSIWDSLKI-KXNJDZORSA-N
XLogP4.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]-3-cyclopentylpropanamide?
The IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide (CID 11154866) is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide is CCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1.
What is the InChIKey of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide?
The InChIKey is IILISVSIWDSLKI-KXNJDZORSA-N. The full InChI is InChI=1S/C24H36F2N2O3/c1-3-6-21(28-24(31)10-9-17-7-4-5-8-17)15-23(30)22(27-16(2)29)13-18-11-19(25)14-20(26)12-18/h11-12,14,17,21-23,30H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,31)/t21?,22-,23-/m0/s1.
What are the key properties of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide?
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]-3-cyclopentylpropanamide has a molecular weight of 438.56 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 3 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]-3-cyclopentylpropanamide is sourced from PubChem (CID 11154866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).