N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide

C25H33NO5 — CID 146900881

IUPACN-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=C[C@@H](O)COc1ccccc1)NC1CC1
InChIInChI=1S/C25H33NO5/c27-19(17-31-20-8-4-3-5-9-20)14-15-22-21(23(28)16-24(22)29)10-6-1-2-7-11-25(30)26-18-12-13-18/h1,3-6,8-9,14-15,18-19,21-23,27-28H,2,7,10-13,16-17H2,(H,26,30)/t19-,21-,22-,23+/m1/s1
InChIKeyKSYMTLMTXUSPQS-ADHNFCLRSA-N
MW427.54 g/mol
LogP2.94
Rot. Bonds12

About N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide

N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide (PubChem CID 146900881) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
PubChem CID146900881
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC NameN-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=C[C@@H](O)COc1ccccc1)NC1CC1
InChIInChI=1S/C25H33NO5/c27-19(17-31-20-8-4-3-5-9-20)14-15-22-21(23(28)16-24(22)29)10-6-1-2-7-11-25(30)26-18-12-13-18/h1,3-6,8-9,14-15,18-19,21-23,27-28H,2,7,10-13,16-17H2,(H,26,30)/t19-,21-,22-,23+/m1/s1
InChIKeyKSYMTLMTXUSPQS-ADHNFCLRSA-N
XLogP2.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide with MolForge

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Related Compounds

(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70549987
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
CID 146900868
(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
7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000922
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide?
The IUPAC name of N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide (CID 146900881) is N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide.
What is the SMILES notation for N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide?
The canonical SMILES for N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide is O=C(CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=C[C@@H](O)COc1ccccc1)NC1CC1.
What is the InChIKey of N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide?
The InChIKey is KSYMTLMTXUSPQS-ADHNFCLRSA-N. The full InChI is InChI=1S/C25H33NO5/c27-19(17-31-20-8-4-3-5-9-20)14-15-22-21(23(28)16-24(22)29)10-6-1-2-7-11-25(30)26-18-12-13-18/h1,3-6,8-9,14-15,18-19,21-23,27-28H,2,7,10-13,16-17H2,(H,26,30)/t19-,21-,22-,23+/m1/s1.
What are the key properties of N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide?
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide has a molecular weight of 427.54 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide is sourced from PubChem (CID 146900881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).