2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

C49H77F6N9O20 — CID 167221884

IUPAC2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
SMILESO=C(O)CNC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C49H77F6N9O20/c50-48(51,52)37-21-56-23-39(63-37)61-33-28-83-35(46(71)44(33)69)30-81-19-17-77-15-13-75-11-9-73-7-3-58-41(65)1-5-79-26-32(60-25-43(67)68)27-80-6-2-42(66)59-4-8-74-10-12-76-14-16-78-18-20-82-31-36-47(72)45(70)34(29-84-36)62-40-24-57-22-38(64-40)49(53,54)55/h21-24,32-36,44-47,60,69-72H,1-20,25-31H2,(H,58,65)(H,59,66)(H,61,63)(H,62,64)(H,67,68)/t33-,34-,35+,36+,44+,45+,46-,47-/m0/s1
InChIKeyMCHHDZBNMFWOJB-HEUZKDGLSA-N
MW1226.19 g/mol
LogP-1.97
Rot. Bonds45

About 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (PubChem CID 167221884) has the molecular formula C49H77F6N9O20 and a molecular weight of 1226.19 g/mol. Its IUPAC name is 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
PubChem CID167221884
Molecular FormulaC49H77F6N9O20
Molecular Weight1226.19 g/mol
Exact Mass1225.52
IUPAC Name2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
SMILESO=C(O)CNC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C49H77F6N9O20/c50-48(51,52)37-21-56-23-39(63-37)61-33-28-83-35(46(71)44(33)69)30-81-19-17-77-15-13-75-11-9-73-7-3-58-41(65)1-5-79-26-32(60-25-43(67)68)27-80-6-2-42(66)59-4-8-74-10-12-76-14-16-78-18-20-82-31-36-47(72)45(70)34(29-84-36)62-40-24-57-22-38(64-40)49(53,54)55/h21-24,32-36,44-47,60,69-72H,1-20,25-31H2,(H,58,65)(H,59,66)(H,61,63)(H,62,64)(H,67,68)/t33-,34-,35+,36+,44+,45+,46-,47-/m0/s1
InChIKeyMCHHDZBNMFWOJB-HEUZKDGLSA-N
XLogP-1.97
TPSA374.83 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.19
LogP ≤ 5-1.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (CID 167221884) is 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
The InChIKey is MCHHDZBNMFWOJB-HEUZKDGLSA-N. The full InChI is InChI=1S/C49H77F6N9O20/c50-48(51,52)37-21-56-23-39(63-37)61-33-28-83-35(46(71)44(33)69)30-81-19-17-77-15-13-75-11-9-73-7-3-58-41(65)1-5-79-26-32(60-25-43(67)68)27-80-6-2-42(66)59-4-8-74-10-12-76-14-16-78-18-20-82-31-36-47(72)45(70)34(29-84-36)62-40-24-57-22-38(64-40)49(53,54)55/h21-24,32-36,44-47,60,69-72H,1-20,25-31H2,(H,58,65)(H,59,66)(H,61,63)(H,62,64)(H,67,68)/t33-,34-,35+,36+,44+,45+,46-,47-/m0/s1.
What are the key properties of 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid has a molecular weight of 1226.19 g/mol, XLogP of -1.97, 45 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is sourced from PubChem (CID 167221884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).