4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol

C26H39N3O2 — CID 45482149

IUPAC4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIInChI=1S/C26H39N3O2/c1-27-18-23(16-21-6-10-25(30)11-7-21)29-19-24(17-22-8-12-26(31)13-9-22)28-15-14-20-4-2-3-5-20/h6-13,20,23-24,27-31H,2-5,14-19H2,1H3/t23-,24-/m0/s1
InChIKeyHEQXWHBUIGRMGN-ZEQRLZLVSA-N
MW425.62 g/mol
LogP3.60
Rot. Bonds13

About 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol

4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol (PubChem CID 45482149) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol
PubChem CID45482149
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIInChI=1S/C26H39N3O2/c1-27-18-23(16-21-6-10-25(30)11-7-21)29-19-24(17-22-8-12-26(31)13-9-22)28-15-14-20-4-2-3-5-20/h6-13,20,23-24,27-31H,2-5,14-19H2,1H3/t23-,24-/m0/s1
InChIKeyHEQXWHBUIGRMGN-ZEQRLZLVSA-N
XLogP3.60
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol?
The IUPAC name of 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol (CID 45482149) is 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol is CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1.
What is the InChIKey of 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol?
The InChIKey is HEQXWHBUIGRMGN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-27-18-23(16-21-6-10-25(30)11-7-21)29-19-24(17-22-8-12-26(31)13-9-22)28-15-14-20-4-2-3-5-20/h6-13,20,23-24,27-31H,2-5,14-19H2,1H3/t23-,24-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol?
4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol has a molecular weight of 425.62 g/mol, XLogP of 3.60, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-2-(2-cyclopentylethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phenol is sourced from PubChem (CID 45482149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).