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

C19H26F2N2O3 — CID 11187769

IUPAC(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide
SMILESC/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C19H26F2N2O3/c1-4-5-6-19(26)22-12(2)7-18(25)17(23-13(3)24)10-14-8-15(20)11-16(21)9-14/h4-5,8-9,11-12,17-18,25H,6-7,10H2,1-3H3,(H,22,26)(H,23,24)/b5-4+/t12?,17-,18-/m0/s1
InChIKeyFSGRDSIVUGGCKL-IMVBXCRWSA-N
MW368.42 g/mol
LogP2.23
Rot. Bonds9

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

(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide (PubChem CID 11187769) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide.

Molecular Properties

Compound Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide
PubChem CID11187769
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide
SMILESC/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C19H26F2N2O3/c1-4-5-6-19(26)22-12(2)7-18(25)17(23-13(3)24)10-14-8-15(20)11-16(21)9-14/h4-5,8-9,11-12,17-18,25H,6-7,10H2,1-3H3,(H,22,26)(H,23,24)/b5-4+/t12?,17-,18-/m0/s1
InChIKeyFSGRDSIVUGGCKL-IMVBXCRWSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide?
The IUPAC name of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide (CID 11187769) is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide.
What is the SMILES notation for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide?
The canonical SMILES for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide is C/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide?
The InChIKey is FSGRDSIVUGGCKL-IMVBXCRWSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-4-5-6-19(26)22-12(2)7-18(25)17(23-13(3)24)10-14-8-15(20)11-16(21)9-14/h4-5,8-9,11-12,17-18,25H,6-7,10H2,1-3H3,(H,22,26)(H,23,24)/b5-4+/t12?,17-,18-/m0/s1.
What are the key properties of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide?
(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide has a molecular weight of 368.42 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]pent-3-enamide is sourced from PubChem (CID 11187769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).