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-oxopropanoic acid

About 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-oxopropanoic acid

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-oxopropanoic acid (PubChem CID 167221435) has the molecular formula C58H85F6N9O23 and a molecular weight of 1390.35 g/mol. Its IUPAC name is 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-oxopropanoic acid.

Molecular Properties

Compound Name	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-oxopropanoic acid
PubChem CID	167221435
Molecular Formula	C58H85F6N9O23
Molecular Weight	1390.35 g/mol
Exact Mass	1389.57
IUPAC Name	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-oxopropanoic acid
SMILES	CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]45)NC(=O)CC(=O)O)(O3)[C@@H]2O1
InChI	InChI=1S/C58H85F6N9O23/c1-53(2)91-47-45(72-39-28-65-26-37(70-39)57(59,60)61)51-89-34-55(95-51,49(47)93-53)32-87-23-21-83-19-17-81-15-13-79-11-7-67-41(74)5-9-85-30-36(69-43(76)25-44(77)78)31-86-10-6-42(75)68-8-12-80-14-16-82-18-20-84-22-24-88-33-56-35-90-52(96-56)46(48-50(56)94-54(3,4)92-48)73-40-29-66-27-38(71-40)58(62,63)64/h26-29,36,45-52H,5-25,30-35H2,1-4H3,(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,71,73)(H,77,78)/t45-,46-,47-,48-,49-,50-,51+,52+,55+,56+/m1/s1
InChIKey	RKUPSQPNSDNBIW-SHJCNSFKSA-N
XLogP	0.99
TPSA	366.36 Å²
H-Bond Donors	6
H-Bond Acceptors	28
Rotatable Bonds	45
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.35
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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 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-oxopropanoic acid?

The IUPAC name of 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-oxopropanoic acid (CID 167221435) is 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-oxopropanoic acid.

What is the SMILES notation for 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-oxopropanoic acid?

The canonical SMILES for 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-oxopropanoic acid is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]45)NC(=O)CC(=O)O)(O3)[C@@H]2O1.

What is the InChIKey of 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-oxopropanoic acid?

The InChIKey is RKUPSQPNSDNBIW-SHJCNSFKSA-N. The full InChI is InChI=1S/C58H85F6N9O23/c1-53(2)91-47-45(72-39-28-65-26-37(70-39)57(59,60)61)51-89-34-55(95-51,49(47)93-53)32-87-23-21-83-19-17-81-15-13-79-11-7-67-41(74)5-9-85-30-36(69-43(76)25-44(77)78)31-86-10-6-42(75)68-8-12-80-14-16-82-18-20-84-22-24-88-33-56-35-90-52(96-56)46(48-50(56)94-54(3,4)92-48)73-40-29-66-27-38(71-40)58(62,63)64/h26-29,36,45-52H,5-25,30-35H2,1-4H3,(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,71,73)(H,77,78)/t45-,46-,47-,48-,49-,50-,51+,52+,55+,56+/m1/s1.

What are the key properties of 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-oxopropanoic acid?

Where does this data come from?

All data for 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-oxopropanoic acid is sourced from PubChem (CID 167221435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).