benzyl 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]acetate

C68H101F6N9O24 — CID 171399951

IUPACbenzyl 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]acetate
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)OCc1ccccc1
InChIInChI=1S/C68H101F6N9O24/c1-65(2)104-61-49(80-55-36-75-34-53(82-55)67(69,70)71)41-101-51(63(61)106-65)43-97-30-26-92-24-22-90-20-18-88-16-12-77-57(84)10-14-95-39-48(79-59(86)45-99-32-28-94-29-33-100-46-60(87)103-38-47-8-6-5-7-9-47)40-96-15-11-58(85)78-13-17-89-19-21-91-23-25-93-27-31-98-44-52-64-62(105-66(3,4)107-64)50(42-102-52)81-56-37-76-35-54(83-56)68(72,73)74/h5-9,34-37,48-52,61-64H,10-33,38-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,86)(H,80,82)(H,81,83)/t49-,50-,51+,52+,61+,62+,63-,64-/m0/s1
InChIKeyUYEZFIDIBQPFOT-RFQSVSMFSA-N
MW1542.58 g/mol
LogP2.86
Rot. Bonds55

About benzyl 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]acetate

benzyl 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]acetate (PubChem CID 171399951) has the molecular formula C68H101F6N9O24 and a molecular weight of 1542.58 g/mol. Its IUPAC name is benzyl 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]acetate.

Molecular Properties

Compound Namebenzyl 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]acetate
PubChem CID171399951
Molecular FormulaC68H101F6N9O24
Molecular Weight1542.58 g/mol
Exact Mass1541.69
IUPAC Namebenzyl 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]acetate
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)OCc1ccccc1
InChIInChI=1S/C68H101F6N9O24/c1-65(2)104-61-49(80-55-36-75-34-53(82-55)67(69,70)71)41-101-51(63(61)106-65)43-97-30-26-92-24-22-90-20-18-88-16-12-77-57(84)10-14-95-39-48(79-59(86)45-99-32-28-94-29-33-100-46-60(87)103-38-47-8-6-5-7-9-47)40-96-15-11-58(85)78-13-17-89-19-21-91-23-25-93-27-31-98-44-52-64-62(105-66(3,4)107-64)50(42-102-52)81-56-37-76-35-54(83-56)68(72,73)74/h5-9,34-37,48-52,61-64H,10-33,38-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,86)(H,80,82)(H,81,83)/t49-,50-,51+,52+,61+,62+,63-,64-/m0/s1
InChIKeyUYEZFIDIBQPFOT-RFQSVSMFSA-N
XLogP2.86
TPSA364.59 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.58
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze benzyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 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]acetate?
The IUPAC name of benzyl 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]acetate (CID 171399951) is benzyl 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]acetate.
What is the SMILES notation for benzyl 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]acetate?
The canonical SMILES for benzyl 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]acetate 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)OCc1ccccc1.
What is the InChIKey of benzyl 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]acetate?
The InChIKey is UYEZFIDIBQPFOT-RFQSVSMFSA-N. The full InChI is InChI=1S/C68H101F6N9O24/c1-65(2)104-61-49(80-55-36-75-34-53(82-55)67(69,70)71)41-101-51(63(61)106-65)43-97-30-26-92-24-22-90-20-18-88-16-12-77-57(84)10-14-95-39-48(79-59(86)45-99-32-28-94-29-33-100-46-60(87)103-38-47-8-6-5-7-9-47)40-96-15-11-58(85)78-13-17-89-19-21-91-23-25-93-27-31-98-44-52-64-62(105-66(3,4)107-64)50(42-102-52)81-56-37-76-35-54(83-56)68(72,73)74/h5-9,34-37,48-52,61-64H,10-33,38-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,86)(H,80,82)(H,81,83)/t49-,50-,51+,52+,61+,62+,63-,64-/m0/s1.
What are the key properties of benzyl 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]acetate?
benzyl 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]acetate has a molecular weight of 1542.58 g/mol, XLogP of 2.86, 55 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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]acetate is sourced from PubChem (CID 171399951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).