(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide

C29H50F2N2O4 — CID 71244536

IUPAC(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCO)/C(F)=C/CCCCCCCCCCO
InChIInChI=1S/C29H50F2N2O4/c30-24(19-15-11-7-3-1-5-9-13-17-21-34)28(36)32-26-23-27(26)33-29(37)25(31)20-16-12-8-4-2-6-10-14-18-22-35/h19-20,26-27,34-35H,1-18,21-23H2,(H,32,36)(H,33,37)/b24-19-,25-20-/t26-,27+
InChIKeyVBGIHKBZMQHCSR-YGLOQNFLSA-N
MW528.73 g/mol
LogP6.07
Rot. Bonds24

About (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide

(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide (PubChem CID 71244536) has the molecular formula C29H50F2N2O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide
PubChem CID71244536
Molecular FormulaC29H50F2N2O4
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCO)/C(F)=C/CCCCCCCCCCO
InChIInChI=1S/C29H50F2N2O4/c30-24(19-15-11-7-3-1-5-9-13-17-21-34)28(36)32-26-23-27(26)33-29(37)25(31)20-16-12-8-4-2-6-10-14-18-22-35/h19-20,26-27,34-35H,1-18,21-23H2,(H,32,36)(H,33,37)/b24-19-,25-20-/t26-,27+
InChIKeyVBGIHKBZMQHCSR-YGLOQNFLSA-N
XLogP6.07
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide (CID 71244536) is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCO)/C(F)=C/CCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide?
The InChIKey is VBGIHKBZMQHCSR-YGLOQNFLSA-N. The full InChI is InChI=1S/C29H50F2N2O4/c30-24(19-15-11-7-3-1-5-9-13-17-21-34)28(36)32-26-23-27(26)33-29(37)25(31)20-16-12-8-4-2-6-10-14-18-22-35/h19-20,26-27,34-35H,1-18,21-23H2,(H,32,36)(H,33,37)/b24-19-,25-20-/t26-,27+.
What are the key properties of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide?
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide has a molecular weight of 528.73 g/mol, XLogP of 6.07, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-13-hydroxytridec-2-enoyl]amino]cyclopropyl]-13-hydroxytridec-2-enamide is sourced from PubChem (CID 71244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).