(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide

C30H48N2O7 — CID 89069070

IUPAC(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NCc2ccc(CON(O)O)cc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C30H48N2O7/c1-2-3-4-5-8-11-25(33)18-19-27-26(28(34)20-29(27)35)12-9-6-7-10-13-30(36)31-21-23-14-16-24(17-15-23)22-39-32(37)38/h6,9,14-17,26-29,34-35,37-38H,2-5,7-8,10-13,18-22H2,1H3,(H,31,36)/b9-6-/t26-,27-,28+,29-/m1/s1
InChIKeyGJSOEYAAPXARHX-NPNFHEMVSA-N
MW548.72 g/mol
LogP5.00
Rot. Bonds20

About (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide

(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide (PubChem CID 89069070) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
PubChem CID89069070
Molecular FormulaC30H48N2O7
Molecular Weight548.72 g/mol
Exact Mass548.35
IUPAC Name(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NCc2ccc(CON(O)O)cc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C30H48N2O7/c1-2-3-4-5-8-11-25(33)18-19-27-26(28(34)20-29(27)35)12-9-6-7-10-13-30(36)31-21-23-14-16-24(17-15-23)22-39-32(37)38/h6,9,14-17,26-29,34-35,37-38H,2-5,7-8,10-13,18-22H2,1H3,(H,31,36)/b9-6-/t26-,27-,28+,29-/m1/s1
InChIKeyGJSOEYAAPXARHX-NPNFHEMVSA-N
XLogP5.00
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide with MolForge

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Related Compounds

[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669084
(Z)-N-[6-(dihydroxyamino)oxyhexyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069037
(Z)-N-[1-(dihydroxyamino)oxypropan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069038
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068951
[2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]methyl]phenyl]methyl nitrate
CID 90937559
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
CID 143381010
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
2-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669069
2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate
CID 91509703
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide?
The IUPAC name of (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide (CID 89069070) is (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NCc2ccc(CON(O)O)cc2)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide?
The InChIKey is GJSOEYAAPXARHX-NPNFHEMVSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-2-3-4-5-8-11-25(33)18-19-27-26(28(34)20-29(27)35)12-9-6-7-10-13-30(36)31-21-23-14-16-24(17-15-23)22-39-32(37)38/h6,9,14-17,26-29,34-35,37-38H,2-5,7-8,10-13,18-22H2,1H3,(H,31,36)/b9-6-/t26-,27-,28+,29-/m1/s1.
What are the key properties of (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide?
(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide has a molecular weight of 548.72 g/mol, XLogP of 5.00, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide is sourced from PubChem (CID 89069070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).