4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid

C31H43NO7 — CID 54069843

IUPAC4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCNc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCO1)=C(OC1CCCO1)C(=O)O
InChIInChI=1S/C31H43NO7/c1-21-14-15-22(9-5-6-16-32-23-10-3-2-4-11-23)24(21)19-25-26(37-25)20-27(38-28-12-7-17-35-28)30(31(33)34)39-29-13-8-18-36-29/h2-4,10-11,22,24-26,28-29,32H,1,5-9,12-20H2,(H,33,34)/t22-,24-,25+,26?,28?,29?/m0/s1
InChIKeyMFQLTEQAKFQFED-VPMYGSCCSA-N
MW541.69 g/mol
LogP6.00
Rot. Bonds15

About 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid

4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid (PubChem CID 54069843) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid
PubChem CID54069843
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCNc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCO1)=C(OC1CCCO1)C(=O)O
InChIInChI=1S/C31H43NO7/c1-21-14-15-22(9-5-6-16-32-23-10-3-2-4-11-23)24(21)19-25-26(37-25)20-27(38-28-12-7-17-35-28)30(31(33)34)39-29-13-8-18-36-29/h2-4,10-11,22,24-26,28-29,32H,1,5-9,12-20H2,(H,33,34)/t22-,24-,25+,26?,28?,29?/m0/s1
InChIKeyMFQLTEQAKFQFED-VPMYGSCCSA-N
XLogP6.00
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid?
The IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid (CID 54069843) is 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid?
The canonical SMILES for 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid is C=C1CC[C@H](CCCCNc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCO1)=C(OC1CCCO1)C(=O)O.
What is the InChIKey of 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid?
The InChIKey is MFQLTEQAKFQFED-VPMYGSCCSA-N. The full InChI is InChI=1S/C31H43NO7/c1-21-14-15-22(9-5-6-16-32-23-10-3-2-4-11-23)24(21)19-25-26(37-25)20-27(38-28-12-7-17-35-28)30(31(33)34)39-29-13-8-18-36-29/h2-4,10-11,22,24-26,28-29,32H,1,5-9,12-20H2,(H,33,34)/t22-,24-,25+,26?,28?,29?/m0/s1.
What are the key properties of 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid?
4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid has a molecular weight of 541.69 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(1R,2S)-2-(4-anilinobutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxolan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 54069843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).