(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C27H42N2O6 — CID 13208856

IUPAC(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1OCCCOc1ccccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C27H42N2O6/c1-20(2)28-16-22(30)18-34-26-12-7-5-10-24(26)32-14-9-15-33-25-11-6-8-13-27(25)35-19-23(31)17-29-21(3)4/h5-8,10-13,20-23,28-31H,9,14-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyGTLNYXYZJZBCGU-GOTSBHOMSA-N
MW490.64 g/mol
LogP3.01
Rot. Bonds18

About (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 13208856) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID13208856
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccccc1OCCCOc1ccccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C27H42N2O6/c1-20(2)28-16-22(30)18-34-26-12-7-5-10-24(26)32-14-9-15-33-25-11-6-8-13-27(25)35-19-23(31)17-29-21(3)4/h5-8,10-13,20-23,28-31H,9,14-19H2,1-4H3/t22-,23-/m0/s1
InChIKeyGTLNYXYZJZBCGU-GOTSBHOMSA-N
XLogP3.01
TPSA101.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 13208856) is (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccccc1OCCCOc1ccccc1OC[C@@H](O)CNC(C)C.
What is the InChIKey of (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is GTLNYXYZJZBCGU-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-20(2)28-16-22(30)18-34-26-12-7-5-10-24(26)32-14-9-15-33-25-11-6-8-13-27(25)35-19-23(31)17-29-21(3)4/h5-8,10-13,20-23,28-31H,9,14-19H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 490.64 g/mol, XLogP of 3.01, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 13208856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).