2-[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]-2-oxoethoxy]acetic acid

C51H79F6N9O22 — CID 167221574

IUPAC2-[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]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC(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/C51H79F6N9O22/c52-50(53,54)38-21-58-23-40(65-38)63-34-27-87-36(48(74)46(34)72)29-84-19-17-80-15-13-78-11-9-76-7-3-60-42(67)1-5-82-25-33(62-44(69)31-86-32-45(70)71)26-83-6-2-43(68)61-4-8-77-10-12-79-14-16-81-18-20-85-30-37-49(75)47(73)35(28-88-37)64-41-24-59-22-39(66-41)51(55,56)57/h21-24,33-37,46-49,72-75H,1-20,25-32H2,(H,60,67)(H,61,68)(H,62,69)(H,63,65)(H,64,66)(H,70,71)/t34-,35-,36+,37+,46+,47+,48-,49-/m0/s1
InChIKeyYULNPVGPLIZREP-RHUOBSTJSA-N
MW1284.22 g/mol
LogP-2.43
Rot. Bonds47

About 2-[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]-2-oxoethoxy]acetic acid

2-[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]-2-oxoethoxy]acetic acid (PubChem CID 167221574) has the molecular formula C51H79F6N9O22 and a molecular weight of 1284.22 g/mol. Its IUPAC name is 2-[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]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[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]-2-oxoethoxy]acetic acid
PubChem CID167221574
Molecular FormulaC51H79F6N9O22
Molecular Weight1284.22 g/mol
Exact Mass1283.52
IUPAC Name2-[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]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC(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/C51H79F6N9O22/c52-50(53,54)38-21-58-23-40(65-38)63-34-27-87-36(48(74)46(34)72)29-84-19-17-80-15-13-78-11-9-76-7-3-60-42(67)1-5-82-25-33(62-44(69)31-86-32-45(70)71)26-83-6-2-43(68)61-4-8-77-10-12-79-14-16-81-18-20-85-30-37-49(75)47(73)35(28-88-37)64-41-24-59-22-39(66-41)51(55,56)57/h21-24,33-37,46-49,72-75H,1-20,25-32H2,(H,60,67)(H,61,68)(H,62,69)(H,63,65)(H,64,66)(H,70,71)/t34-,35-,36+,37+,46+,47+,48-,49-/m0/s1
InChIKeyYULNPVGPLIZREP-RHUOBSTJSA-N
XLogP-2.43
TPSA401.13 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.22
LogP ≤ 5-2.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[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]-2-oxoethoxy]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-[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]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[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]-2-oxoethoxy]acetic acid (CID 167221574) is 2-[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]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[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]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[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]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NC(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-[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]-2-oxoethoxy]acetic acid?
The InChIKey is YULNPVGPLIZREP-RHUOBSTJSA-N. The full InChI is InChI=1S/C51H79F6N9O22/c52-50(53,54)38-21-58-23-40(65-38)63-34-27-87-36(48(74)46(34)72)29-84-19-17-80-15-13-78-11-9-76-7-3-60-42(67)1-5-82-25-33(62-44(69)31-86-32-45(70)71)26-83-6-2-43(68)61-4-8-77-10-12-79-14-16-81-18-20-85-30-37-49(75)47(73)35(28-88-37)64-41-24-59-22-39(66-41)51(55,56)57/h21-24,33-37,46-49,72-75H,1-20,25-32H2,(H,60,67)(H,61,68)(H,62,69)(H,63,65)(H,64,66)(H,70,71)/t34-,35-,36+,37+,46+,47+,48-,49-/m0/s1.
What are the key properties of 2-[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]-2-oxoethoxy]acetic acid?
2-[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]-2-oxoethoxy]acetic acid has a molecular weight of 1284.22 g/mol, XLogP of -2.43, 47 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 167221574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).