N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide

C22H32F2N2O3 — CID 11350399

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC1CCCC1
InChIInChI=1S/C22H32F2N2O3/c1-14(25-22(29)8-7-16-5-3-4-6-16)9-21(28)20(26-15(2)27)12-17-10-18(23)13-19(24)11-17/h10-11,13-14,16,20-21,28H,3-9,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,20-,21-/m0/s1
InChIKeyQRSKCNALHPZKJC-CWKJCNCHSA-N
MW410.51 g/mol
LogP3.24
Rot. Bonds10

About N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide (PubChem CID 11350399) has the molecular formula C22H32F2N2O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide
PubChem CID11350399
Molecular FormulaC22H32F2N2O3
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC1CCCC1
InChIInChI=1S/C22H32F2N2O3/c1-14(25-22(29)8-7-16-5-3-4-6-16)9-21(28)20(26-15(2)27)12-17-10-18(23)13-19(24)11-17/h10-11,13-14,16,20-21,28H,3-9,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,20-,21-/m0/s1
InChIKeyQRSKCNALHPZKJC-CWKJCNCHSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide (CID 11350399) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC1CCCC1.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The InChIKey is QRSKCNALHPZKJC-CWKJCNCHSA-N. The full InChI is InChI=1S/C22H32F2N2O3/c1-14(25-22(29)8-7-16-5-3-4-6-16)9-21(28)20(26-15(2)27)12-17-10-18(23)13-19(24)11-17/h10-11,13-14,16,20-21,28H,3-9,12H2,1-2H3,(H,25,29)(H,26,27)/t14?,20-,21-/m0/s1.
What are the key properties of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide has a molecular weight of 410.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-3-cyclopentylpropanamide is sourced from PubChem (CID 11350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).