N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide

C27H37NO4 — CID 162300927

IUPACN-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)NCC1CC1
InChIInChI=1S/C27H37NO4/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/h1,3-6,8-9,16-17,21-24,26,29,31H,2,7,10-15,18-19H2,(H,28,32)/t22-,23+,24+,26+/m0/s1
InChIKeyYZMZQPDKUZJYBT-POMLREGLSA-N
MW439.60 g/mol
LogP3.75
Rot. Bonds13

About N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide

N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide (PubChem CID 162300927) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
PubChem CID162300927
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC NameN-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)NCC1CC1
InChIInChI=1S/C27H37NO4/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/h1,3-6,8-9,16-17,21-24,26,29,31H,2,7,10-15,18-19H2,(H,28,32)/t22-,23+,24+,26+/m0/s1
InChIKeyYZMZQPDKUZJYBT-POMLREGLSA-N
XLogP3.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.75
H-Bond Donors ≤ 53
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

N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
CID 162640753
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The IUPAC name of N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide (CID 162300927) is N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide.
What is the SMILES notation for N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The canonical SMILES for N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide is O=C(CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The InChIKey is YZMZQPDKUZJYBT-POMLREGLSA-N. The full InChI is InChI=1S/C27H37NO4/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/h1,3-6,8-9,16-17,21-24,26,29,31H,2,7,10-15,18-19H2,(H,28,32)/t22-,23+,24+,26+/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide has a molecular weight of 439.60 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide is sourced from PubChem (CID 162300927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).