propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C30H44N6O6 — CID 118634061

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)C(CN=[N+]=[N-])CN=[N+]=[N-])[C@H](O)C[C@@H]1O
InChIInChI=1S/C30H44N6O6/c1-21(2)41-29(39)13-9-4-3-8-12-25-26(28(38)18-27(25)37)17-16-24(15-14-22-10-6-5-7-11-22)42-30(40)23(19-33-35-31)20-34-36-32/h3,5-8,10-11,21,23-28,37-38H,4,9,12-20H2,1-2H3/b8-3-/t24-,25+,26+,27-,28+/m0/s1
InChIKeyHJUZWPGDKQGVIA-DDLINBTOSA-N
MW584.72 g/mol
LogP5.97
Rot. Bonds19

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 118634061) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID118634061
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)C(CN=[N+]=[N-])CN=[N+]=[N-])[C@H](O)C[C@@H]1O
InChIInChI=1S/C30H44N6O6/c1-21(2)41-29(39)13-9-4-3-8-12-25-26(28(38)18-27(25)37)17-16-24(15-14-22-10-6-5-7-11-22)42-30(40)23(19-33-35-31)20-34-36-32/h3,5-8,10-11,21,23-28,37-38H,4,9,12-20H2,1-2H3/b8-3-/t24-,25+,26+,27-,28+/m0/s1
InChIKeyHJUZWPGDKQGVIA-DDLINBTOSA-N
XLogP5.97
TPSA190.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 90821985
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
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(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166838067
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
CID 70913363
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
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
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 118634061) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)C(CN=[N+]=[N-])CN=[N+]=[N-])[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is HJUZWPGDKQGVIA-DDLINBTOSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-21(2)41-29(39)13-9-4-3-8-12-25-26(28(38)18-27(25)37)17-16-24(15-14-22-10-6-5-7-11-22)42-30(40)23(19-33-35-31)20-34-36-32/h3,5-8,10-11,21,23-28,37-38H,4,9,12-20H2,1-2H3/b8-3-/t24-,25+,26+,27-,28+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 584.72 g/mol, XLogP of 5.97, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 118634061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).