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

C23H34F2N2O3 — CID 11453015

IUPACN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide
SMILESCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1
InChIInChI=1S/C23H34F2N2O3/c1-3-20(27-23(30)9-8-16-6-4-5-7-16)14-22(29)21(26-15(2)28)12-17-10-18(24)13-19(25)11-17/h10-11,13,16,20-22,29H,3-9,12,14H2,1-2H3,(H,26,28)(H,27,30)/t20?,21-,22-/m0/s1
InChIKeyCGUMOGSSRXZUGL-QIFDKBNDSA-N
MW424.53 g/mol
LogP3.63
Rot. Bonds11

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

N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide (PubChem CID 11453015) has the molecular formula C23H34F2N2O3 and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide
PubChem CID11453015
Molecular FormulaC23H34F2N2O3
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide
SMILESCCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1
InChIInChI=1S/C23H34F2N2O3/c1-3-20(27-23(30)9-8-16-6-4-5-7-16)14-22(29)21(26-15(2)28)12-17-10-18(24)13-19(25)11-17/h10-11,13,16,20-22,29H,3-9,12,14H2,1-2H3,(H,26,28)(H,27,30)/t20?,21-,22-/m0/s1
InChIKeyCGUMOGSSRXZUGL-QIFDKBNDSA-N
XLogP3.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide?
The IUPAC name of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide (CID 11453015) is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide is CCC(C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)NC(=O)CCC1CCCC1.
What is the InChIKey of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide?
The InChIKey is CGUMOGSSRXZUGL-QIFDKBNDSA-N. The full InChI is InChI=1S/C23H34F2N2O3/c1-3-20(27-23(30)9-8-16-6-4-5-7-16)14-22(29)21(26-15(2)28)12-17-10-18(24)13-19(25)11-17/h10-11,13,16,20-22,29H,3-9,12,14H2,1-2H3,(H,26,28)(H,27,30)/t20?,21-,22-/m0/s1.
What are the key properties of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide?
N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide has a molecular weight of 424.53 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-3-cyclopentylpropanamide is sourced from PubChem (CID 11453015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).