2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C61H95F6N9O24 — CID 167221969

IUPAC2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21)NC(=O)COCCOCCOCC(=O)O
InChIInChI=1S/C61H95F6N9O24/c1-58(2)97-54-42(73-48-31-68-29-46(75-48)60(62,63)64)35-95-44(56(54)99-58)37-91-25-21-86-19-17-84-15-13-82-11-7-70-50(77)5-9-89-33-41(72-52(79)39-93-27-23-88-24-28-94-40-53(80)81)34-90-10-6-51(78)71-8-12-83-14-16-85-18-20-87-22-26-92-38-45-57-55(98-59(3,4)100-57)43(36-96-45)74-49-32-69-30-47(76-49)61(65,66)67/h29-32,41-45,54-57H,5-28,33-40H2,1-4H3,(H,70,77)(H,71,78)(H,72,79)(H,73,75)(H,74,76)(H,80,81)/t42-,43-,44+,45+,54+,55+,56-,57-/m0/s1
InChIKeyVEFQNSJORJDHBH-ZYNUNYBOSA-N
MW1452.46 g/mol
LogP1.20
Rot. Bonds53

About 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 167221969) has the molecular formula C61H95F6N9O24 and a molecular weight of 1452.46 g/mol. Its IUPAC name is 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID167221969
Molecular FormulaC61H95F6N9O24
Molecular Weight1452.46 g/mol
Exact Mass1451.64
IUPAC Name2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21)NC(=O)COCCOCCOCC(=O)O
InChIInChI=1S/C61H95F6N9O24/c1-58(2)97-54-42(73-48-31-68-29-46(75-48)60(62,63)64)35-95-44(56(54)99-58)37-91-25-21-86-19-17-84-15-13-82-11-7-70-50(77)5-9-89-33-41(72-52(79)39-93-27-23-88-24-28-94-40-53(80)81)34-90-10-6-51(78)71-8-12-83-14-16-85-18-20-87-22-26-92-38-45-57-55(98-59(3,4)100-57)43(36-96-45)74-49-32-69-30-47(76-49)61(65,66)67/h29-32,41-45,54-57H,5-28,33-40H2,1-4H3,(H,70,77)(H,71,78)(H,72,79)(H,73,75)(H,74,76)(H,80,81)/t42-,43-,44+,45+,54+,55+,56-,57-/m0/s1
InChIKeyVEFQNSJORJDHBH-ZYNUNYBOSA-N
XLogP1.20
TPSA375.59 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds53
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.46
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 167221969) is 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21)NC(=O)COCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is VEFQNSJORJDHBH-ZYNUNYBOSA-N. The full InChI is InChI=1S/C61H95F6N9O24/c1-58(2)97-54-42(73-48-31-68-29-46(75-48)60(62,63)64)35-95-44(56(54)99-58)37-91-25-21-86-19-17-84-15-13-82-11-7-70-50(77)5-9-89-33-41(72-52(79)39-93-27-23-88-24-28-94-40-53(80)81)34-90-10-6-51(78)71-8-12-83-14-16-85-18-20-87-22-26-92-38-45-57-55(98-59(3,4)100-57)43(36-96-45)74-49-32-69-30-47(76-49)61(65,66)67/h29-32,41-45,54-57H,5-28,33-40H2,1-4H3,(H,70,77)(H,71,78)(H,72,79)(H,73,75)(H,74,76)(H,80,81)/t42-,43-,44+,45+,54+,55+,56-,57-/m0/s1.
What are the key properties of 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 1452.46 g/mol, XLogP of 1.20, 53 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 167221969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).