N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide

C26H33NO3 — CID 146900873

IUPACN-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)CCc1ccccc1)NC1CC1
InChIInChI=1S/C26H33NO3/c28-23(17-12-20-8-4-3-5-9-20)18-13-21-14-19-25(29)24(21)10-6-1-2-7-11-26(30)27-22-15-16-22/h1,3-6,8-9,13-14,18,22-24,28H,2,7,10-12,15-17,19H2,(H,27,30)/t23-,24+/m0/s1
InChIKeyURNLFSYWLUJLGT-BJKOFHAPSA-N
MW407.55 g/mol
LogP4.45
Rot. Bonds12

About N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide

N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 146900873) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
PubChem CID146900873
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC NameN-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)CCc1ccccc1)NC1CC1
InChIInChI=1S/C26H33NO3/c28-23(17-12-20-8-4-3-5-9-20)18-13-21-14-19-25(29)24(21)10-6-1-2-7-11-26(30)27-22-15-16-22/h1,3-6,8-9,13-14,18,22-24,28H,2,7,10-12,15-17,19H2,(H,27,30)/t23-,24+/m0/s1
InChIKeyURNLFSYWLUJLGT-BJKOFHAPSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 146900873) is N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide is O=C(CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)CCc1ccccc1)NC1CC1.
What is the InChIKey of N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is URNLFSYWLUJLGT-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H33NO3/c28-23(17-12-20-8-4-3-5-9-20)18-13-21-14-19-25(29)24(21)10-6-1-2-7-11-26(30)27-22-15-16-22/h1,3-6,8-9,13-14,18,22-24,28H,2,7,10-12,15-17,19H2,(H,27,30)/t23-,24+/m0/s1.
What are the key properties of N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide?
N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 407.55 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 146900873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).