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

C53H83F6N9O23 — CID 167221326

IUPAC2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H83F6N9O23/c54-52(55,56)40-1-5-62-50(67-40)65-36-29-90-38(48(76)46(36)74)31-86-23-21-82-19-17-80-15-13-78-11-7-60-42(69)3-9-84-27-35(64-44(71)33-88-25-26-89-34-45(72)73)28-85-10-4-43(70)61-8-12-79-14-16-81-18-20-83-22-24-87-32-39-49(77)47(75)37(30-91-39)66-51-63-6-2-41(68-51)53(57,58)59/h1-2,5-6,35-39,46-49,74-77H,3-4,7-34H2,(H,60,69)(H,61,70)(H,64,71)(H,72,73)(H,62,65,67)(H,63,66,68)/t36-,37-,38+,39+,46+,47+,48-,49-/m0/s1
InChIKeyPOEBMLZSXKGFKV-CNMBMBBOSA-N
MW1328.27 g/mol
LogP-2.41
Rot. Bonds50

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

2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 167221326) has the molecular formula C53H83F6N9O23 and a molecular weight of 1328.27 g/mol. Its IUPAC name is 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID167221326
Molecular FormulaC53H83F6N9O23
Molecular Weight1328.27 g/mol
Exact Mass1327.55
IUPAC Name2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H83F6N9O23/c54-52(55,56)40-1-5-62-50(67-40)65-36-29-90-38(48(76)46(36)74)31-86-23-21-82-19-17-80-15-13-78-11-7-60-42(69)3-9-84-27-35(64-44(71)33-88-25-26-89-34-45(72)73)28-85-10-4-43(70)61-8-12-79-14-16-81-18-20-83-22-24-87-32-39-49(77)47(75)37(30-91-39)66-51-63-6-2-41(68-51)53(57,58)59/h1-2,5-6,35-39,46-49,74-77H,3-4,7-34H2,(H,60,69)(H,61,70)(H,64,71)(H,72,73)(H,62,65,67)(H,63,66,68)/t36-,37-,38+,39+,46+,47+,48-,49-/m0/s1
InChIKeyPOEBMLZSXKGFKV-CNMBMBBOSA-N
XLogP-2.41
TPSA410.36 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds50
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.27
LogP ≤ 5-2.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 167221326) is 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is POEBMLZSXKGFKV-CNMBMBBOSA-N. The full InChI is InChI=1S/C53H83F6N9O23/c54-52(55,56)40-1-5-62-50(67-40)65-36-29-90-38(48(76)46(36)74)31-86-23-21-82-19-17-80-15-13-78-11-7-60-42(69)3-9-84-27-35(64-44(71)33-88-25-26-89-34-45(72)73)28-85-10-4-43(70)61-8-12-79-14-16-81-18-20-83-22-24-87-32-39-49(77)47(75)37(30-91-39)66-51-63-6-2-41(68-51)53(57,58)59/h1-2,5-6,35-39,46-49,74-77H,3-4,7-34H2,(H,60,69)(H,61,70)(H,64,71)(H,72,73)(H,62,65,67)(H,63,66,68)/t36-,37-,38+,39+,46+,47+,48-,49-/m0/s1.
What are the key properties of 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 1328.27 g/mol, XLogP of -2.41, 50 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).