benzyl N-[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-yl]carbamate

C63H89F6N9O22 — CID 170982679

About benzyl N-[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-yl]carbamate

benzyl N-[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-yl]carbamate (PubChem CID 170982679) has the molecular formula C63H89F6N9O22 and a molecular weight of 1438.43 g/mol. Its IUPAC name is benzyl N-[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-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[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-yl]carbamate
• PubChem CID: 170982679
• Molecular Formula: C63H89F6N9O22
• Molecular Weight: 1438.43 g/mol
• Exact Mass: 1437.60
• IUPAC Name: benzyl N-[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-yl]carbamate
• 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)OCc4ccccc4)(O3)[C@@H]2O1
• InChI: InChI=1S/C63H89F6N9O22/c1-58(2)95-51-49(77-45-32-70-30-43(75-45)62(64,65)66)55-93-39-60(99-55,53(51)97-58)37-90-28-26-86-24-22-84-20-18-82-16-12-72-47(79)10-14-88-35-42(74-57(81)92-34-41-8-6-5-7-9-41)36-89-15-11-48(80)73-13-17-83-19-21-85-23-25-87-27-29-91-38-61-40-94-56(100-61)50(52-54(61)98-59(3,4)96-52)78-46-33-71-31-44(76-46)63(67,68)69/h5-9,30-33,42,49-56H,10-29,34-40H2,1-4H3,(H,72,79)(H,73,80)(H,74,81)(H,75,77)(H,76,78)/t49-,50-,51-,52-,53-,54-,55+,56+,60+,61+/m1/s1
• InChIKey: CXIBWGYDVGBGPS-QXGUQLMVSA-N
• XLogP: 3.33
• TPSA: 338.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.43
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
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 benzyl N-[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-yl]carbamate?

The IUPAC name of benzyl N-[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-yl]carbamate (CID 170982679) is benzyl N-[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-yl]carbamate.

What is the SMILES notation for benzyl N-[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-yl]carbamate?

The canonical SMILES for benzyl N-[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-yl]carbamate 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)OCc4ccccc4)(O3)[C@@H]2O1.

What is the InChIKey of benzyl N-[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-yl]carbamate?

The InChIKey is CXIBWGYDVGBGPS-QXGUQLMVSA-N. The full InChI is InChI=1S/C63H89F6N9O22/c1-58(2)95-51-49(77-45-32-70-30-43(75-45)62(64,65)66)55-93-39-60(99-55,53(51)97-58)37-90-28-26-86-24-22-84-20-18-82-16-12-72-47(79)10-14-88-35-42(74-57(81)92-34-41-8-6-5-7-9-41)36-89-15-11-48(80)73-13-17-83-19-21-85-23-25-87-27-29-91-38-61-40-94-56(100-61)50(52-54(61)98-59(3,4)96-52)78-46-33-71-31-44(76-46)63(67,68)69/h5-9,30-33,42,49-56H,10-29,34-40H2,1-4H3,(H,72,79)(H,73,80)(H,74,81)(H,75,77)(H,76,78)/t49-,50-,51-,52-,53-,54-,55+,56+,60+,61+/m1/s1.

What are the key properties of benzyl N-[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-yl]carbamate?

benzyl N-[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-yl]carbamate has a molecular weight of 1438.43 g/mol, XLogP of 3.33, 45 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[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-yl]carbamate is sourced from PubChem (CID 170982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).