7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid

C25H37NO5 — CID 54567887

IUPAC7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCN[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H37NO5/c1-26-25-20(13-7-2-3-8-14-23(27)28)21(30-18-19-11-5-4-6-12-19)17-22(25)31-24-15-9-10-16-29-24/h2,4-7,11-12,20-22,24-26H,3,8-10,13-18H2,1H3,(H,27,28)/t20-,21-,22+,24?,25+/m1/s1
InChIKeyZVCZXCLVMOZYSE-VDWCEDTGSA-N
MW431.57 g/mol
LogP4.29
Rot. Bonds12

About 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid

7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 54567887) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID54567887
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCN[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H37NO5/c1-26-25-20(13-7-2-3-8-14-23(27)28)21(30-18-19-11-5-4-6-12-19)17-22(25)31-24-15-9-10-16-29-24/h2,4-7,11-12,20-22,24-26H,3,8-10,13-18H2,1H3,(H,27,28)/t20-,21-,22+,24?,25+/m1/s1
InChIKeyZVCZXCLVMOZYSE-VDWCEDTGSA-N
XLogP4.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
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)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
CID 58657879
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
CID 86757020
CID 86757020

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 54567887) is 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid is CN[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is ZVCZXCLVMOZYSE-VDWCEDTGSA-N. The full InChI is InChI=1S/C25H37NO5/c1-26-25-20(13-7-2-3-8-14-23(27)28)21(30-18-19-11-5-4-6-12-19)17-22(25)31-24-15-9-10-16-29-24/h2,4-7,11-12,20-22,24-26H,3,8-10,13-18H2,1H3,(H,27,28)/t20-,21-,22+,24?,25+/m1/s1.
What are the key properties of 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid?
7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 431.57 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54567887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).