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

C25H35NO5 — CID 25242271

IUPAC(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O)NC1CC1
InChIInChI=1S/C25H35NO5/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/h1,3-6,8-9,14-15,18-19,21-24,27-29H,2,7,10-13,16-17H2,(H,26,30)/b6-1-,15-14+/t19-,21-,22-,23+,24-/m1/s1
InChIKeyKXBJOFRCNHTCEY-NDFLOMTJSA-N
MW429.56 g/mol
LogP2.74
Rot. Bonds12

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

(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide (PubChem CID 25242271) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
PubChem CID25242271
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O)NC1CC1
InChIInChI=1S/C25H35NO5/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/h1,3-6,8-9,14-15,18-19,21-24,27-29H,2,7,10-13,16-17H2,(H,26,30)/b6-1-,15-14+/t19-,21-,22-,23+,24-/m1/s1
InChIKeyKXBJOFRCNHTCEY-NDFLOMTJSA-N
XLogP2.74
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.74
H-Bond Donors ≤ 54
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 (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide with MolForge

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Related Compounds

(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
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 146900881
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
CID 102305177
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886

Frequently Asked Questions

What is the IUPAC name of (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The IUPAC name of (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) is (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O)NC1CC1.
What is the InChIKey of (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The InChIKey is KXBJOFRCNHTCEY-NDFLOMTJSA-N. The full InChI is InChI=1S/C25H35NO5/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/h1,3-6,8-9,14-15,18-19,21-24,27-29H,2,7,10-13,16-17H2,(H,26,30)/b6-1-,15-14+/t19-,21-,22-,23+,24-/m1/s1.
What are the key properties of (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide has a molecular weight of 429.56 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide is sourced from PubChem (CID 25242271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).