(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane

C18H35N5O2 — CID 58595878

IUPAC(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane
SMILESC[C@@H]1CN[C@@H](C)CNCCNC[C@H](C)N[C@@H](COc2ccco2)CN1
InChIInChI=1S/C18H35N5O2/c1-14-9-19-6-7-20-10-16(3)23-17(12-22-15(2)11-21-14)13-25-18-5-4-8-24-18/h4-5,8,14-17,19-23H,6-7,9-13H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyOUKNZGHEBXMZHE-VVLHAWIVSA-N
MW353.51 g/mol
LogP0.15
Rot. Bonds3

About (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane

(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane (PubChem CID 58595878) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane.

Molecular Properties

Compound Name(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane
PubChem CID58595878
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Name(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane
SMILESC[C@@H]1CN[C@@H](C)CNCCNC[C@H](C)N[C@@H](COc2ccco2)CN1
InChIInChI=1S/C18H35N5O2/c1-14-9-19-6-7-20-10-16(3)23-17(12-22-15(2)11-21-14)13-25-18-5-4-8-24-18/h4-5,8,14-17,19-23H,6-7,9-13H2,1-3H3/t14-,15+,16-,17+/m0/s1
InChIKeyOUKNZGHEBXMZHE-VVLHAWIVSA-N
XLogP0.15
TPSA82.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane?
The IUPAC name of (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane (CID 58595878) is (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane.
What is the SMILES notation for (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane?
The canonical SMILES for (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane is C[C@@H]1CN[C@@H](C)CNCCNC[C@H](C)N[C@@H](COc2ccco2)CN1.
What is the InChIKey of (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane?
The InChIKey is OUKNZGHEBXMZHE-VVLHAWIVSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-14-9-19-6-7-20-10-16(3)23-17(12-22-15(2)11-21-14)13-25-18-5-4-8-24-18/h4-5,8,14-17,19-23H,6-7,9-13H2,1-3H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane?
(2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane has a molecular weight of 353.51 g/mol, XLogP of 0.15, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,8S,15S)-2-(furan-2-yloxymethyl)-5,8,15-trimethyl-1,4,7,10,13-pentazacyclopentadecane is sourced from PubChem (CID 58595878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).