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

C27H42N2O7 — CID 13208881

IUPAC(2S)-1-[2-[2-hydroxy-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)COc1ccccc1OCC(O)COc1ccccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C27H42N2O7/c1-19(2)28-13-21(30)15-33-24-9-5-7-11-26(24)35-17-23(32)18-36-27-12-8-6-10-25(27)34-16-22(31)14-29-20(3)4/h5-12,19-23,28-32H,13-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyQTSLJNSPVOPDIQ-VXKWHMMOSA-N
MW506.64 g/mol
LogP1.98
Rot. Bonds18

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

(2S)-1-[2-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 13208881) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2S)-1-[2-[2-hydroxy-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-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID13208881
Molecular FormulaC27H42N2O7
Molecular Weight506.64 g/mol
Exact Mass506.30
IUPAC Name(2S)-1-[2-[2-hydroxy-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)COc1ccccc1OCC(O)COc1ccccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C27H42N2O7/c1-19(2)28-13-21(30)15-33-24-9-5-7-11-26(24)35-17-23(32)18-36-27-12-8-6-10-25(27)34-16-22(31)14-29-20(3)4/h5-12,19-23,28-32H,13-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyQTSLJNSPVOPDIQ-VXKWHMMOSA-N
XLogP1.98
TPSA121.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-hydroxy-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-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 13208881) is (2S)-1-[2-[2-hydroxy-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-[2-hydroxy-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-[2-hydroxy-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)COc1ccccc1OCC(O)COc1ccccc1OC[C@@H](O)CNC(C)C.
What is the InChIKey of (2S)-1-[2-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is QTSLJNSPVOPDIQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-19(2)28-13-21(30)15-33-24-9-5-7-11-26(24)35-17-23(32)18-36-27-12-8-6-10-25(27)34-16-22(31)14-29-20(3)4/h5-12,19-23,28-32H,13-18H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[2-[2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[2-[2-hydroxy-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 506.64 g/mol, XLogP of 1.98, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-hydroxy-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 13208881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).