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

C26H33NO3 — CID 162300923

IUPACN-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)C=C[C@@H]1C=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/h1,3-6,8-9,13-14,18-19,21-24,28H,2,7,10-12,15-17H2,(H,27,30)/t21-,23-,24+/m0/s1
InChIKeyILWPEVPRLACCQW-OEMFJLHTSA-N
MW407.55 g/mol
LogP4.30
Rot. Bonds12

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

N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide (PubChem CID 162300923) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
PubChem CID162300923
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC NameN-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)C=C[C@@H]1C=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/h1,3-6,8-9,13-14,18-19,21-24,28H,2,7,10-12,15-17H2,(H,27,30)/t21-,23-,24+/m0/s1
InChIKeyILWPEVPRLACCQW-OEMFJLHTSA-N
XLogP4.30
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 ≤ 54.30
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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Related Compounds

(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 146900873
(Z)-N-cyclopropyl-7-[(1R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 70798797
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide?
The IUPAC name of N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide (CID 162300923) is N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide.
What is the SMILES notation for N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide?
The canonical SMILES for N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide is O=C(CCCC=CC[C@H]1C(=O)C=C[C@@H]1C=C[C@@H](O)CCc1ccccc1)NC1CC1.
What is the InChIKey of N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide?
The InChIKey is ILWPEVPRLACCQW-OEMFJLHTSA-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/h1,3-6,8-9,13-14,18-19,21-24,28H,2,7,10-12,15-17H2,(H,27,30)/t21-,23-,24+/m0/s1.
What are the key properties of N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide?
N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide has a molecular weight of 407.55 g/mol, XLogP of 4.30, 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,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide is sourced from PubChem (CID 162300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).