2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

C51H77F6N9O22 — CID 171399934

About 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (PubChem CID 171399934) has the molecular formula C51H77F6N9O22 and a molecular weight of 1282.21 g/mol. Its IUPAC name is 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
• PubChem CID: 171399934
• Molecular Formula: C51H77F6N9O22
• Molecular Weight: 1282.21 g/mol
• Exact Mass: 1281.51
• IUPAC Name: 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
• SMILES: O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C51H77F6N9O22/c52-50(53,54)33-21-58-23-35(63-33)65-40-42(71)44(73)48(30-85-46(40)87-48)28-83-19-17-79-15-13-77-11-9-75-7-3-60-37(67)1-5-81-26-32(62-25-39(69)70)27-82-6-2-38(68)61-4-8-76-10-12-78-14-16-80-18-20-84-29-49-31-86-47(88-49)41(43(72)45(49)74)66-36-24-59-22-34(64-36)51(55,56)57/h21-24,32,40-47,62,71-74H,1-20,25-31H2,(H,60,67)(H,61,68)(H,63,65)(H,64,66)(H,69,70)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1
• InChIKey: CVHHVHFTZFIAPM-WBLRDGTPSA-N
• XLogP: -2.52
• TPSA: 393.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.21
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-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-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (CID 171399934) is 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-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-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-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-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is O=C(O)CNC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.

What is the InChIKey of 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

The InChIKey is CVHHVHFTZFIAPM-WBLRDGTPSA-N. The full InChI is InChI=1S/C51H77F6N9O22/c52-50(53,54)33-21-58-23-35(63-33)65-40-42(71)44(73)48(30-85-46(40)87-48)28-83-19-17-79-15-13-77-11-9-75-7-3-60-37(67)1-5-81-26-32(62-25-39(69)70)27-82-6-2-38(68)61-4-8-76-10-12-78-14-16-80-18-20-84-29-49-31-86-47(88-49)41(43(72)45(49)74)66-36-24-59-22-34(64-36)51(55,56)57/h21-24,32,40-47,62,71-74H,1-20,25-31H2,(H,60,67)(H,61,68)(H,63,65)(H,64,66)(H,69,70)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1.

What are the key properties of 2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid has a molecular weight of 1282.21 g/mol, XLogP of -2.52, 45 rotatable bonds, 10 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-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is sourced from PubChem (CID 171399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).