2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate

C38H54N2O11 — CID 89068979

IUPAC2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate
SMILESCC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCON(O)O)cc1
InChIInChI=1S/C38H54N2O11/c1-27(38(46)51-31-20-16-29(17-21-31)23-25-49-37(45)14-9-24-50-40(47)48)39-36(44)13-8-3-2-7-12-32-33(35(43)26-34(32)42)22-19-30(41)18-15-28-10-5-4-6-11-28/h2,4-7,10-11,16-17,20-21,27,30,32-35,41-43,47-48H,3,8-9,12-15,18-19,22-26H2,1H3,(H,39,44)/b7-2-/t27?,30-,32+,33+,34-,35+/m0/s1
InChIKeyZOGVDYQZRINLPM-VCIOPQPTSA-N
MW714.85 g/mol
LogP4.22
Rot. Bonds23

About 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate

2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate (PubChem CID 89068979) has the molecular formula C38H54N2O11 and a molecular weight of 714.85 g/mol. Its IUPAC name is 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

Compound Name2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate
PubChem CID89068979
Molecular FormulaC38H54N2O11
Molecular Weight714.85 g/mol
Exact Mass714.37
IUPAC Name2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate
SMILESCC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCON(O)O)cc1
InChIInChI=1S/C38H54N2O11/c1-27(38(46)51-31-20-16-29(17-21-31)23-25-49-37(45)14-9-24-50-40(47)48)39-36(44)13-8-3-2-7-12-32-33(35(43)26-34(32)42)22-19-30(41)18-15-28-10-5-4-6-11-28/h2,4-7,10-11,16-17,20-21,27,30,32-35,41-43,47-48H,3,8-9,12-15,18-19,22-26H2,1H3,(H,39,44)/b7-2-/t27?,30-,32+,33+,34-,35+/m0/s1
InChIKeyZOGVDYQZRINLPM-VCIOPQPTSA-N
XLogP4.22
TPSA195.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate with MolForge

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Related Compounds

[2-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89069062
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89069059
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 70888587
[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669103
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
CID 90769406
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate?
The IUPAC name of 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate (CID 89068979) is 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate.
What is the SMILES notation for 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate?
The canonical SMILES for 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate is CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)C(=O)Oc1ccc(CCOC(=O)CCCON(O)O)cc1.
What is the InChIKey of 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate?
The InChIKey is ZOGVDYQZRINLPM-VCIOPQPTSA-N. The full InChI is InChI=1S/C38H54N2O11/c1-27(38(46)51-31-20-16-29(17-21-31)23-25-49-37(45)14-9-24-50-40(47)48)39-36(44)13-8-3-2-7-12-32-33(35(43)26-34(32)42)22-19-30(41)18-15-28-10-5-4-6-11-28/h2,4-7,10-11,16-17,20-21,27,30,32-35,41-43,47-48H,3,8-9,12-15,18-19,22-26H2,1H3,(H,39,44)/b7-2-/t27?,30-,32+,33+,34-,35+/m0/s1.
What are the key properties of 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate?
2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate has a molecular weight of 714.85 g/mol, XLogP of 4.22, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 89068979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).