(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine

C39H47NO6 — CID 134916965

IUPAC(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine
SMILESCCCCOCON[C@H]1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H47NO6/c1-2-3-24-41-30-46-40-36-35(29-42-25-31-16-8-4-9-17-31)37(43-26-32-18-10-5-11-19-32)39(45-28-34-22-14-7-15-23-34)38(36)44-27-33-20-12-6-13-21-33/h4-23,35-40H,2-3,24-30H2,1H3/t35-,36-,37+,38-,39-/m0/s1
InChIKeyHDAKLZWLOVCFJP-XKWAVOGESA-N
MW625.81 g/mol
LogP7.25
Rot. Bonds20

About (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine

(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine (PubChem CID 134916965) has the molecular formula C39H47NO6 and a molecular weight of 625.81 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine
PubChem CID134916965
Molecular FormulaC39H47NO6
Molecular Weight625.81 g/mol
Exact Mass625.34
IUPAC Name(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine
SMILESCCCCOCON[C@H]1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H47NO6/c1-2-3-24-41-30-46-40-36-35(29-42-25-31-16-8-4-9-17-31)37(43-26-32-18-10-5-11-19-32)39(45-28-34-22-14-7-15-23-34)38(36)44-27-33-20-12-6-13-21-33/h4-23,35-40H,2-3,24-30H2,1H3/t35-,36-,37+,38-,39-/m0/s1
InChIKeyHDAKLZWLOVCFJP-XKWAVOGESA-N
XLogP7.25
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine?
The IUPAC name of (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine (CID 134916965) is (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine.
What is the SMILES notation for (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine?
The canonical SMILES for (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine is CCCCOCON[C@H]1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine?
The InChIKey is HDAKLZWLOVCFJP-XKWAVOGESA-N. The full InChI is InChI=1S/C39H47NO6/c1-2-3-24-41-30-46-40-36-35(29-42-25-31-16-8-4-9-17-31)37(43-26-32-18-10-5-11-19-32)39(45-28-34-22-14-7-15-23-34)38(36)44-27-33-20-12-6-13-21-33/h4-23,35-40H,2-3,24-30H2,1H3/t35-,36-,37+,38-,39-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine?
(1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine has a molecular weight of 625.81 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-N-(butoxymethoxy)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclopentan-1-amine is sourced from PubChem (CID 134916965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).