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

C49H77F6N9O22 — CID 171557318

IUPAC2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
SMILESO=C(O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C49H77F6N9O22/c50-48(51,52)33-21-56-23-35(61-33)63-40-44(73)42(71)31(26-65)85-46(40)83-19-17-79-15-13-77-11-9-75-7-3-58-37(67)1-5-81-28-30(60-25-39(69)70)29-82-6-2-38(68)59-4-8-76-10-12-78-14-16-80-18-20-84-47-41(45(74)43(72)32(27-66)86-47)64-36-24-57-22-34(62-36)49(53,54)55/h21-24,30-32,40-47,60,65-66,71-74H,1-20,25-29H2,(H,58,67)(H,59,68)(H,61,63)(H,62,64)(H,69,70)/t31-,32-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1
InChIKeyASWREHRXSHCBGF-XYZKQAGVSA-N
MW1258.18 g/mol
LogP-3.34
Rot. Bonds45

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

2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (PubChem CID 171557318) has the molecular formula C49H77F6N9O22 and a molecular weight of 1258.18 g/mol. Its IUPAC name is 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
PubChem CID171557318
Molecular FormulaC49H77F6N9O22
Molecular Weight1258.18 g/mol
Exact Mass1257.51
IUPAC Name2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
SMILESO=C(O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C49H77F6N9O22/c50-48(51,52)33-21-56-23-35(61-33)63-40-44(73)42(71)31(26-65)85-46(40)83-19-17-79-15-13-77-11-9-75-7-3-58-37(67)1-5-81-28-30(60-25-39(69)70)29-82-6-2-38(68)59-4-8-76-10-12-78-14-16-80-18-20-84-47-41(45(74)43(72)32(27-66)86-47)64-36-24-57-22-34(62-36)49(53,54)55/h21-24,30-32,40-47,60,65-66,71-74H,1-20,25-29H2,(H,58,67)(H,59,68)(H,61,63)(H,62,64)(H,69,70)/t31-,32-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1
InChIKeyASWREHRXSHCBGF-XYZKQAGVSA-N
XLogP-3.34
TPSA415.29 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.18
LogP ≤ 5-3.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (CID 171557318) is 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
The InChIKey is ASWREHRXSHCBGF-XYZKQAGVSA-N. The full InChI is InChI=1S/C49H77F6N9O22/c50-48(51,52)33-21-56-23-35(61-33)63-40-44(73)42(71)31(26-65)85-46(40)83-19-17-79-15-13-77-11-9-75-7-3-58-37(67)1-5-81-28-30(60-25-39(69)70)29-82-6-2-38(68)59-4-8-76-10-12-78-14-16-80-18-20-84-47-41(45(74)43(72)32(27-66)86-47)64-36-24-57-22-34(62-36)49(53,54)55/h21-24,30-32,40-47,60,65-66,71-74H,1-20,25-29H2,(H,58,67)(H,59,68)(H,61,63)(H,62,64)(H,69,70)/t31-,32-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1.
What are the key properties of 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?
2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid has a molecular weight of 1258.18 g/mol, XLogP of -3.34, 45 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is sourced from PubChem (CID 171557318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).