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

C31H57N3O8 — CID 70669069

IUPAC2-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCN2CCN(CCCON(O)O)CC2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C31H57N3O8/c1-2-3-4-5-8-12-26(35)15-16-28-27(29(36)25-30(28)37)13-9-6-7-10-14-31(38)41-24-22-33-20-18-32(19-21-33)17-11-23-42-34(39)40/h6,9,27-30,36-37,39-40H,2-5,7-8,10-25H2,1H3/b9-6-/t27-,28-,29+,30-/m1/s1
InChIKeyVINZENDUZTUKRW-UBIFSANFSA-N
MW599.81 g/mol
LogP3.73
Rot. Bonds23

About 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

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 (PubChem CID 70669069) has the molecular formula C31H57N3O8 and a molecular weight of 599.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
PubChem CID70669069
Molecular FormulaC31H57N3O8
Molecular Weight599.81 g/mol
Exact Mass599.41
IUPAC Name2-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCN2CCN(CCCON(O)O)CC2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C31H57N3O8/c1-2-3-4-5-8-12-26(35)15-16-28-27(29(36)25-30(28)37)13-9-6-7-10-14-31(38)41-24-22-33-20-18-32(19-21-33)17-11-23-42-34(39)40/h6,9,27-30,36-37,39-40H,2-5,7-8,10-25H2,1H3/b9-6-/t27-,28-,29+,30-/m1/s1
InChIKeyVINZENDUZTUKRW-UBIFSANFSA-N
XLogP3.73
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.81
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(Z)-N-[6-(dihydroxyamino)oxyhexyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069037
2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11318276
[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669084
(Z)-N-[1-(dihydroxyamino)oxypropan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069038
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
(Z)-N-[[4-[(dihydroxyamino)oxymethyl]phenyl]methyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069070
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCN2CCN(CCCON(O)O)CC2)[C@@H](O)C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is VINZENDUZTUKRW-UBIFSANFSA-N. The full InChI is InChI=1S/C31H57N3O8/c1-2-3-4-5-8-12-26(35)15-16-28-27(29(36)25-30(28)37)13-9-6-7-10-14-31(38)41-24-22-33-20-18-32(19-21-33)17-11-23-42-34(39)40/h6,9,27-30,36-37,39-40H,2-5,7-8,10-25H2,1H3/b9-6-/t27-,28-,29+,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.81 g/mol, XLogP of 3.73, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70669069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).