3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid

C83H130F9N7O38 — CID 175827971

About 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid

3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid (PubChem CID 175827971) has the molecular formula C83H130F9N7O38 and a molecular weight of 2004.95 g/mol. Its IUPAC name is 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid
• PubChem CID: 175827971
• Molecular Formula: C83H130F9N7O38
• Molecular Weight: 2004.95 g/mol
• Exact Mass: 2003.83
• IUPAC Name: 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid
• SMILES: CC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)NC(=O)CCOC4CC(OCCC(=O)O)C4)(O3)[C@@H]2O1
• InChI: InChI=1S/C83H130F9N7O38/c1-74(2)129-62-59(96-71(106)81(84,85)86)68-126-49-78(135-68,65(62)132-74)46-121-38-35-115-32-29-112-26-23-109-20-12-93-54(100)7-15-118-43-77(99-57(103)10-18-124-52-41-53(42-52)125-19-11-58(104)105,44-119-16-8-55(101)94-13-21-110-24-27-113-30-33-116-36-39-122-47-79-50-127-69(136-79)60(97-72(107)82(87,88)89)63-66(79)133-75(3,4)130-63)45-120-17-9-56(102)95-14-22-111-25-28-114-31-34-117-37-40-123-48-80-51-128-70(137-80)61(98-73(108)83(90,91)92)64-67(80)134-76(5,6)131-64/h52-53,59-70H,7-51H2,1-6H3,(H,93,100)(H,94,101)(H,95,102)(H,96,106)(H,97,107)(H,98,108)(H,99,103)(H,104,105)/t52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,78+,79+,80+/m1/s1
• InChIKey: RTKDHYKZYGAVQW-QAAVCAMDSA-N
• XLogP: -0.88
• TPSA: 508.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 69
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.95
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid?

The IUPAC name of 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid (CID 175827971) is 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid.

What is the SMILES notation for 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid?

The canonical SMILES for 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid is CC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)NC(=O)CCOC4CC(OCCC(=O)O)C4)(O3)[C@@H]2O1.

What is the InChIKey of 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid?

The InChIKey is RTKDHYKZYGAVQW-QAAVCAMDSA-N. The full InChI is InChI=1S/C83H130F9N7O38/c1-74(2)129-62-59(96-71(106)81(84,85)86)68-126-49-78(135-68,65(62)132-74)46-121-38-35-115-32-29-112-26-23-109-20-12-93-54(100)7-15-118-43-77(99-57(103)10-18-124-52-41-53(42-52)125-19-11-58(104)105,44-119-16-8-55(101)94-13-21-110-24-27-113-30-33-116-36-39-122-47-79-50-127-69(136-79)60(97-72(107)82(87,88)89)63-66(79)133-75(3,4)130-63)45-120-17-9-56(102)95-14-22-111-25-28-114-31-34-117-37-40-123-48-80-51-128-70(137-80)61(98-73(108)83(90,91)92)64-67(80)134-76(5,6)131-64/h52-53,59-70H,7-51H2,1-6H3,(H,93,100)(H,94,101)(H,95,102)(H,96,106)(H,97,107)(H,98,108)(H,99,103)(H,104,105)/t52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,78+,79+,80+/m1/s1.

What are the key properties of 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid?

3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid has a molecular weight of 2004.95 g/mol, XLogP of -0.88, 69 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]cyclobutyl]oxypropanoic acid is sourced from PubChem (CID 175827971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).