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

C20H30F2N2O3 — CID 11749437

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC(C)C
InChIInChI=1S/C20H30F2N2O3/c1-12(2)5-6-20(27)23-13(3)7-19(26)18(24-14(4)25)10-15-8-16(21)11-17(22)9-15/h8-9,11-13,18-19,26H,5-7,10H2,1-4H3,(H,23,27)(H,24,25)/t13?,18-,19-/m0/s1
InChIKeyKAQZPAQBSAROIT-XQGIULPISA-N
MW384.47 g/mol
LogP2.70
Rot. Bonds10

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

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide (PubChem CID 11749437) has the molecular formula C20H30F2N2O3 and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
PubChem CID11749437
Molecular FormulaC20H30F2N2O3
Molecular Weight384.47 g/mol
Exact Mass384.22
IUPAC NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC(C)C
InChIInChI=1S/C20H30F2N2O3/c1-12(2)5-6-20(27)23-13(3)7-19(26)18(24-14(4)25)10-15-8-16(21)11-17(22)9-15/h8-9,11-13,18-19,26H,5-7,10H2,1-4H3,(H,23,27)(H,24,25)/t13?,18-,19-/m0/s1
InChIKeyKAQZPAQBSAROIT-XQGIULPISA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
CID 11153749
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
CID 11350806
N-[(4S)-4-[(1S)-1-acetamido-2-(3,5-difluorophenyl)cyclopropyl]-4-hydroxybutan-2-yl]-4-methylpentanamide
CID 143045085
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
CID 11176505
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 69406105
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
N-[(2S,3R)-4-[[1-[3-bromo-5-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68538296
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide (CID 11749437) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(C)NC(=O)CCC(C)C.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide?
The InChIKey is KAQZPAQBSAROIT-XQGIULPISA-N. The full InChI is InChI=1S/C20H30F2N2O3/c1-12(2)5-6-20(27)23-13(3)7-19(26)18(24-14(4)25)10-15-8-16(21)11-17(22)9-15/h8-9,11-13,18-19,26H,5-7,10H2,1-4H3,(H,23,27)(H,24,25)/t13?,18-,19-/m0/s1.
What are the key properties of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide has a molecular weight of 384.47 g/mol, XLogP of 2.70, 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]-4-methylpentanamide is sourced from PubChem (CID 11749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).