ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate

About ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate

ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate (PubChem CID 167221429) has the molecular formula C60H89F6N9O23 and a molecular weight of 1418.40 g/mol. Its IUPAC name is ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Name	ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
PubChem CID	167221429
Molecular Formula	C60H89F6N9O23
Molecular Weight	1418.40 g/mol
Exact Mass	1417.60
IUPAC Name	ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate
SMILES	CCOC(=O)CC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC(C)(C)O[C@H]12)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC(C)(C)O[C@H]12
InChI	InChI=1S/C60H89F6N9O23/c1-6-90-46(79)27-45(78)71-38(32-86-11-7-43(76)69-9-13-80-15-17-82-19-21-84-23-25-88-34-57-36-91-53(97-57)47(49-51(57)95-55(2,3)93-49)74-41-30-67-28-39(72-41)59(61,62)63)33-87-12-8-44(77)70-10-14-81-16-18-83-20-22-85-24-26-89-35-58-37-92-54(98-58)48(50-52(58)96-56(4,5)94-50)75-42-31-68-29-40(73-42)60(64,65)66/h28-31,38,47-54H,6-27,32-37H2,1-5H3,(H,69,76)(H,70,77)(H,71,78)(H,72,74)(H,73,75)/t47-,48-,49-,50-,51-,52-,53+,54+,57+,58+/m1/s1
InChIKey	BTVJOASXDLZGFZ-SUWMRKMVSA-N
XLogP	1.47
TPSA	355.36 Å²
H-Bond Donors	5
H-Bond Acceptors	29
Rotatable Bonds	46
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.40
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?

The IUPAC name of ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate (CID 167221429) is ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC(C)(C)O[C@H]12)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@H]1OC(C)(C)O[C@H]12.

What is the InChIKey of ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?

The InChIKey is BTVJOASXDLZGFZ-SUWMRKMVSA-N. The full InChI is InChI=1S/C60H89F6N9O23/c1-6-90-46(79)27-45(78)71-38(32-86-11-7-43(76)69-9-13-80-15-17-82-19-21-84-23-25-88-34-57-36-91-53(97-57)47(49-51(57)95-55(2,3)93-49)74-41-30-67-28-39(72-41)59(61,62)63)33-87-12-8-44(77)70-10-14-81-16-18-83-20-22-85-24-26-89-35-58-37-92-54(98-58)48(50-52(58)96-56(4,5)94-50)75-42-31-68-29-40(73-42)60(64,65)66/h28-31,38,47-54H,6-27,32-37H2,1-5H3,(H,69,76)(H,70,77)(H,71,78)(H,72,74)(H,73,75)/t47-,48-,49-,50-,51-,52-,53+,54+,57+,58+/m1/s1.

What are the key properties of ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate?

Where does this data come from?

All data for ethyl 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 167221429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).