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

C21H32F2N2O3 — CID 11153749

IUPACN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
SMILESCCCCC(=O)NC(CCC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H32F2N2O3/c1-4-6-8-21(28)25-18(7-5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h9-10,12,18-20,27H,4-8,11,13H2,1-3H3,(H,24,26)(H,25,28)/t18?,19-,20-/m0/s1
InChIKeyGVBALQKIWFXIMG-YPJRHXLCSA-N
MW398.49 g/mol
LogP3.24
Rot. Bonds12

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

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide (PubChem CID 11153749) has the molecular formula C21H32F2N2O3 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide.

Molecular Properties

Compound NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
PubChem CID11153749
Molecular FormulaC21H32F2N2O3
Molecular Weight398.49 g/mol
Exact Mass398.24
IUPAC NameN-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
SMILESCCCCC(=O)NC(CCC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H32F2N2O3/c1-4-6-8-21(28)25-18(7-5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h9-10,12,18-20,27H,4-8,11,13H2,1-3H3,(H,24,26)(H,25,28)/t18?,19-,20-/m0/s1
InChIKeyGVBALQKIWFXIMG-YPJRHXLCSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
CID 11350806
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
CID 11176505
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
4-acetamido-N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]butanamide
CID 59095995
N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide
CID 21087139
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22051402
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
N-[1-(3,5-difluorophenyl)ethyl]pentanamide
CID 141128991
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
CID 142191660

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide?
The IUPAC name of N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide (CID 11153749) is N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide.
What is the SMILES notation for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide?
The canonical SMILES for N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide is CCCCC(=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]pentanamide?
The InChIKey is GVBALQKIWFXIMG-YPJRHXLCSA-N. The full InChI is InChI=1S/C21H32F2N2O3/c1-4-6-8-21(28)25-18(7-5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h9-10,12,18-20,27H,4-8,11,13H2,1-3H3,(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]pentanamide?
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide has a molecular weight of 398.49 g/mol, XLogP of 3.24, 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]pentanamide is sourced from PubChem (CID 11153749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).