N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide

C27H39NO4 — CID 53393950

IUPACN-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1)NCC1CC1
InChIInChI=1S/C27H39NO4/c29-22(15-14-20-8-4-3-5-9-20)16-17-24-23(25(30)18-26(24)31)10-6-1-2-7-11-27(32)28-19-21-12-13-21/h1,3-6,8-9,16-17,21-26,29-31H,2,7,10-15,18-19H2,(H,28,32)
InChIKeyIBUQJJFOXZIFFM-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.54
Rot. Bonds13

About N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide

N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide (PubChem CID 53393950) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
PubChem CID53393950
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC NameN-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1)NCC1CC1
InChIInChI=1S/C27H39NO4/c29-22(15-14-20-8-4-3-5-9-20)16-17-24-23(25(30)18-26(24)31)10-6-1-2-7-11-27(32)28-19-21-12-13-21/h1,3-6,8-9,16-17,21-26,29-31H,2,7,10-15,18-19H2,(H,28,32)
InChIKeyIBUQJJFOXZIFFM-UHFFFAOYSA-N
XLogP3.54
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 95170523
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927
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
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate
CID 118634038
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide?
The IUPAC name of N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide (CID 53393950) is N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide.
What is the SMILES notation for N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide?
The canonical SMILES for N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide is O=C(CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide?
The InChIKey is IBUQJJFOXZIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c29-22(15-14-20-8-4-3-5-9-20)16-17-24-23(25(30)18-26(24)31)10-6-1-2-7-11-27(32)28-19-21-12-13-21/h1,3-6,8-9,16-17,21-26,29-31H,2,7,10-15,18-19H2,(H,28,32).
What are the key properties of N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide?
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide has a molecular weight of 441.61 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide is sourced from PubChem (CID 53393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).