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

C26H37NO5 — CID 95170523

IUPAC(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-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)NCC1CC1
InChIInChI=1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/b6-1-,15-14+/t20-,22+,23+,24-,25+/m0/s1
InChIKeyKVKRYMGBWCAHHK-XWUPZYRISA-N
MW443.58 g/mol
LogP2.98
Rot. Bonds13

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

(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide (PubChem CID 95170523) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
PubChem CID95170523
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-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)NCC1CC1
InChIInChI=1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/b6-1-,15-14+/t20-,22+,23+,24-,25+/m0/s1
InChIKeyKVKRYMGBWCAHHK-XWUPZYRISA-N
XLogP2.98
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.98
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'}

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Related Compounds

(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
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
(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
[(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
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The IUPAC name of (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) is (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-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)NCC1CC1.
What is the InChIKey of (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
The InChIKey is KVKRYMGBWCAHHK-XWUPZYRISA-N. The full InChI is InChI=1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/b6-1-,15-14+/t20-,22+,23+,24-,25+/m0/s1.
What are the key properties of (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide?
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide has a molecular weight of 443.58 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide is sourced from PubChem (CID 95170523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).