(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide

C20H28F2N2O3 — CID 11176505

IUPAC(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
SMILESCC/C=C/C(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O3/c1-4-6-7-20(27)24-17(5-2)12-19(26)18(23-13(3)25)10-14-8-15(21)11-16(22)9-14/h6-9,11,17-19,26H,4-5,10,12H2,1-3H3,(H,23,25)(H,24,27)/b7-6+/t17?,18-,19-/m0/s1
InChIKeyHGQSLRRYCPZFCW-VSFNSEKJSA-N
MW382.45 g/mol
LogP2.62
Rot. Bonds10

About (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide

(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide (PubChem CID 11176505) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
PubChem CID11176505
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
SMILESCC/C=C/C(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O3/c1-4-6-7-20(27)24-17(5-2)12-19(26)18(23-13(3)25)10-14-8-15(21)11-16(22)9-14/h6-9,11,17-19,26H,4-5,10,12H2,1-3H3,(H,23,25)(H,24,27)/b7-6+/t17?,18-,19-/m0/s1
InChIKeyHGQSLRRYCPZFCW-VSFNSEKJSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
CID 11153749
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 69406105
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
butan-2-yl N-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 151604845
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-9-methylfluoren-9-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68540200
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide?
The IUPAC name of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide (CID 11176505) is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide.
What is the SMILES notation for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide?
The canonical SMILES for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide is CC/C=C/C(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide?
The InChIKey is HGQSLRRYCPZFCW-VSFNSEKJSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-4-6-7-20(27)24-17(5-2)12-19(26)18(23-13(3)25)10-14-8-15(21)11-16(22)9-14/h6-9,11,17-19,26H,4-5,10,12H2,1-3H3,(H,23,25)(H,24,27)/b7-6+/t17?,18-,19-/m0/s1.
What are the key properties of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide?
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide is sourced from PubChem (CID 11176505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).