1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate

C29H44N2O9 — CID 90769406

IUPAC1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
SMILESCC(CO[N+](=O)[O-])OC(=O)C(C)NC(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C29H44N2O9/c1-20(19-39-31(37)38)40-29(36)21(2)30-28(35)13-9-4-3-8-12-24-25(27(34)18-26(24)33)17-16-23(32)15-14-22-10-6-5-7-11-22/h3,5-8,10-11,20-21,23-27,32-34H,4,9,12-19H2,1-2H3,(H,30,35)/t20?,21?,23-,24+,25+,26-,27+/m0/s1
InChIKeyYWGFDUSIAMRWBN-FNMRFSTPSA-N
MW564.68 g/mol
LogP2.88
Rot. Bonds18

About 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate

1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate (PubChem CID 90769406) has the molecular formula C29H44N2O9 and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate.

Molecular Properties

Compound Name1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
PubChem CID90769406
Molecular FormulaC29H44N2O9
Molecular Weight564.68 g/mol
Exact Mass564.30
IUPAC Name1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
SMILESCC(CO[N+](=O)[O-])OC(=O)C(C)NC(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C29H44N2O9/c1-20(19-39-31(37)38)40-29(36)21(2)30-28(35)13-9-4-3-8-12-24-25(27(34)18-26(24)33)17-16-23(32)15-14-22-10-6-5-7-11-22/h3,5-8,10-11,20-21,23-27,32-34H,4,9,12-19H2,1-2H3,(H,30,35)/t20?,21?,23-,24+,25+,26-,27+/m0/s1
InChIKeyYWGFDUSIAMRWBN-FNMRFSTPSA-N
XLogP2.88
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate?
The IUPAC name of 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) is 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate.
What is the SMILES notation for 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate?
The canonical SMILES for 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate is CC(CO[N+](=O)[O-])OC(=O)C(C)NC(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate?
The InChIKey is YWGFDUSIAMRWBN-FNMRFSTPSA-N. The full InChI is InChI=1S/C29H44N2O9/c1-20(19-39-31(37)38)40-29(36)21(2)30-28(35)13-9-4-3-8-12-24-25(27(34)18-26(24)33)17-16-23(32)15-14-22-10-6-5-7-11-22/h3,5-8,10-11,20-21,23-27,32-34H,4,9,12-19H2,1-2H3,(H,30,35)/t20?,21?,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate?
1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate has a molecular weight of 564.68 g/mol, XLogP of 2.88, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate is sourced from PubChem (CID 90769406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).