3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

C73H118F6N14O27 — CID 170982718

About 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 170982718) has the molecular formula C73H118F6N14O27 and a molecular weight of 1737.81 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 170982718
• Molecular Formula: C73H118F6N14O27
• Molecular Weight: 1737.81 g/mol
• Exact Mass: 1736.82
• IUPAC Name: 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: O=C(O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C73H118F6N14O27/c74-72(75,76)58-8-14-84-70(89-58)87-54-48-119-56(68(103)66(54)101)50-117-43-41-113-39-37-111-33-29-107-25-18-82-62(96)12-22-115-46-53(47-116-23-13-63(97)83-19-26-108-30-34-112-38-40-114-42-44-118-51-57-69(104)67(102)55(49-120-57)88-71-85-15-9-59(90-71)73(77,78)79)86-64(98)6-2-1-3-20-93-45-52(91-92-93)5-4-7-60(94)81-17-24-106-28-32-110-36-35-109-31-27-105-21-11-61(95)80-16-10-65(99)100/h8-9,14-15,45,53-57,66-69,101-104H,1-7,10-13,16-44,46-51H2,(H,80,95)(H,81,94)(H,82,96)(H,83,97)(H,86,98)(H,99,100)(H,84,87,89)(H,85,88,90)/t54-,55-,56+,57+,66+,67+,68-,69-/m0/s1
• InChIKey: PPDINDYWSTXFPR-ITFTVSLNSA-N
• XLogP: -1.19
• TPSA: 517.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.81
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The IUPAC name of 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 170982718) is 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.

What is the InChIKey of 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is PPDINDYWSTXFPR-ITFTVSLNSA-N. The full InChI is InChI=1S/C73H118F6N14O27/c74-72(75,76)58-8-14-84-70(89-58)87-54-48-119-56(68(103)66(54)101)50-117-43-41-113-39-37-111-33-29-107-25-18-82-62(96)12-22-115-46-53(47-116-23-13-63(97)83-19-26-108-30-34-112-38-40-114-42-44-118-51-57-69(104)67(102)55(49-120-57)88-71-85-15-9-59(90-71)73(77,78)79)86-64(98)6-2-1-3-20-93-45-52(91-92-93)5-4-7-60(94)81-17-24-106-28-32-110-36-35-109-31-27-105-21-11-61(95)80-16-10-65(99)100/h8-9,14-15,45,53-57,66-69,101-104H,1-7,10-13,16-44,46-51H2,(H,80,95)(H,81,94)(H,82,96)(H,83,97)(H,86,98)(H,99,100)(H,84,87,89)(H,85,88,90)/t54-,55-,56+,57+,66+,67+,68-,69-/m0/s1.

What are the key properties of 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 1737.81 g/mol, XLogP of -1.19, 71 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[2-[4-[1-[6-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 170982718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).