3-[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]-3-oxopropanoic acid

C50H77F6N9O21 — CID 167221730

IUPAC3-[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]-3-oxopropanoic acid
SMILESO=C(O)CC(=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/C50H77F6N9O21/c51-49(52,53)37-22-57-24-39(64-37)62-33-28-85-35(47(73)45(33)71)30-83-19-17-79-15-13-77-11-9-75-7-3-59-41(66)1-5-81-26-32(61-43(68)21-44(69)70)27-82-6-2-42(67)60-4-8-76-10-12-78-14-16-80-18-20-84-31-36-48(74)46(72)34(29-86-36)63-40-25-58-23-38(65-40)50(54,55)56/h22-25,32-36,45-48,71-74H,1-21,26-31H2,(H,59,66)(H,60,67)(H,61,68)(H,62,64)(H,63,65)(H,69,70)/t33-,34-,35+,36+,45+,46+,47-,48-/m0/s1
InChIKeyHNHDTZAAOKEXBA-LGXYAGQUSA-N
MW1254.20 g/mol
LogP-2.06
Rot. Bonds45

About 3-[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]-3-oxopropanoic acid

3-[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]-3-oxopropanoic acid (PubChem CID 167221730) has the molecular formula C50H77F6N9O21 and a molecular weight of 1254.20 g/mol. Its IUPAC name is 3-[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]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[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]-3-oxopropanoic acid
PubChem CID167221730
Molecular FormulaC50H77F6N9O21
Molecular Weight1254.20 g/mol
Exact Mass1253.51
IUPAC Name3-[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]-3-oxopropanoic acid
SMILESO=C(O)CC(=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/C50H77F6N9O21/c51-49(52,53)37-22-57-24-39(64-37)62-33-28-85-35(47(73)45(33)71)30-83-19-17-79-15-13-77-11-9-75-7-3-59-41(66)1-5-81-26-32(61-43(68)21-44(69)70)27-82-6-2-42(67)60-4-8-76-10-12-78-14-16-80-18-20-84-31-36-48(74)46(72)34(29-86-36)63-40-25-58-23-38(65-40)50(54,55)56/h22-25,32-36,45-48,71-74H,1-21,26-31H2,(H,59,66)(H,60,67)(H,61,68)(H,62,64)(H,63,65)(H,69,70)/t33-,34-,35+,36+,45+,46+,47-,48-/m0/s1
InChIKeyHNHDTZAAOKEXBA-LGXYAGQUSA-N
XLogP-2.06
TPSA391.90 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.20
LogP ≤ 5-2.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[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]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-oxopropanoic acid?
The IUPAC name of 3-[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]-3-oxopropanoic acid (CID 167221730) is 3-[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]-3-oxopropanoic acid.
What is the SMILES notation for 3-[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]-3-oxopropanoic acid?
The canonical SMILES for 3-[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]-3-oxopropanoic acid is O=C(O)CC(=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 3-[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]-3-oxopropanoic acid?
The InChIKey is HNHDTZAAOKEXBA-LGXYAGQUSA-N. The full InChI is InChI=1S/C50H77F6N9O21/c51-49(52,53)37-22-57-24-39(64-37)62-33-28-85-35(47(73)45(33)71)30-83-19-17-79-15-13-77-11-9-75-7-3-59-41(66)1-5-81-26-32(61-43(68)21-44(69)70)27-82-6-2-42(67)60-4-8-76-10-12-78-14-16-80-18-20-84-31-36-48(74)46(72)34(29-86-36)63-40-25-58-23-38(65-40)50(54,55)56/h22-25,32-36,45-48,71-74H,1-21,26-31H2,(H,59,66)(H,60,67)(H,61,68)(H,62,64)(H,63,65)(H,69,70)/t33-,34-,35+,36+,45+,46+,47-,48-/m0/s1.
What are the key properties of 3-[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]-3-oxopropanoic acid?
3-[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]-3-oxopropanoic acid has a molecular weight of 1254.20 g/mol, XLogP of -2.06, 45 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-3-oxopropanoic acid is sourced from PubChem (CID 167221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).