7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide

C26H40ClNO5 — CID 58090963

IUPAC7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCC1CC1
InChIInChI=1S/C26H40ClNO5/c27-19-6-5-7-21(14-19)33-17-20(29)12-13-23-22(24(30)15-25(23)31)8-3-1-2-4-9-26(32)28-16-18-10-11-18/h5-7,14,18,20,22-25,29-31H,1-4,8-13,15-17H2,(H,28,32)/t20-,22-,23-,24+,25-/m1/s1
InChIKeyQHMCOIXUQVZOSD-OYHORMKUSA-N
MW482.06 g/mol
LogP4.08
Rot. Bonds15

About 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide

7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide (PubChem CID 58090963) has the molecular formula C26H40ClNO5 and a molecular weight of 482.06 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
PubChem CID58090963
Molecular FormulaC26H40ClNO5
Molecular Weight482.06 g/mol
Exact Mass481.26
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCC1CC1
InChIInChI=1S/C26H40ClNO5/c27-19-6-5-7-21(14-19)33-17-20(29)12-13-23-22(24(30)15-25(23)31)8-3-1-2-4-9-26(32)28-16-18-10-11-18/h5-7,14,18,20,22-25,29-31H,1-4,8-13,15-17H2,(H,28,32)/t20-,22-,23-,24+,25-/m1/s1
InChIKeyQHMCOIXUQVZOSD-OYHORMKUSA-N
XLogP4.08
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.06
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide
CID 91560794
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
[2-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11215483
[4-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11786661
(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 167222943
N-(cyclopropylmethyl)-7-[2-[(3R)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopenten-1-yl]heptanamide
CID 58090977
(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
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide (CID 58090963) is 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide is O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCC1CC1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide?
The InChIKey is QHMCOIXUQVZOSD-OYHORMKUSA-N. The full InChI is InChI=1S/C26H40ClNO5/c27-19-6-5-7-21(14-19)33-17-20(29)12-13-23-22(24(30)15-25(23)31)8-3-1-2-4-9-26(32)28-16-18-10-11-18/h5-7,14,18,20,22-25,29-31H,1-4,8-13,15-17H2,(H,28,32)/t20-,22-,23-,24+,25-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide?
7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide has a molecular weight of 482.06 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide is sourced from PubChem (CID 58090963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).