N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide

C84H108F6N14O20 — CID 171557495

About N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide

N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide (PubChem CID 171557495) has the molecular formula C84H108F6N14O20 and a molecular weight of 1747.85 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide
• PubChem CID: 171557495
• Molecular Formula: C84H108F6N14O20
• Molecular Weight: 1747.85 g/mol
• Exact Mass: 1746.78
• IUPAC Name: N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide
• SMILES: O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O)NCC(=O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C84H108F6N14O20/c85-83(86,87)72-44-93-46-74(101-72)99-67-52-123-70(81(110)79(67)108)54-120-38-36-116-34-32-114-30-28-112-26-17-95-76(105)13-23-118-50-60(51-119-24-14-77(106)96-18-27-113-29-31-115-33-35-117-37-39-121-55-71-82(111)80(109)68(53-124-71)100-75-47-94-45-73(102-75)84(88,89)90)97-48-78(107)104-21-19-103(20-22-104)49-57-6-9-62(64-43-98-66-11-16-92-42-65(64)66)69(40-57)122-25-12-56-4-7-59(8-5-56)61-3-1-2-58-10-15-91-41-63(58)61/h1-11,15-16,40-47,60,67-68,70-71,79-82,97-98,108-111H,12-14,17-39,48-55H2,(H,95,105)(H,96,106)(H,99,101)(H,100,102)/t60?,67-,68-,70+,71+,79+,80?,81-,82-/m0/s1
• InChIKey: ZTWBCXAVNJAYRH-GVFGGUBISA-N
• XLogP: 4.67
• TPSA: 411.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.85
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide (CID 171557495) is N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)C(O)[C@H]1O)NCC(=O)N1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide?

The InChIKey is ZTWBCXAVNJAYRH-GVFGGUBISA-N. The full InChI is InChI=1S/C84H108F6N14O20/c85-83(86,87)72-44-93-46-74(101-72)99-67-52-123-70(81(110)79(67)108)54-120-38-36-116-34-32-114-30-28-112-26-17-95-76(105)13-23-118-50-60(51-119-24-14-77(106)96-18-27-113-29-31-115-33-35-117-37-39-121-55-71-82(111)80(109)68(53-124-71)100-75-47-94-45-73(102-75)84(88,89)90)97-48-78(107)104-21-19-103(20-22-104)49-57-6-9-62(64-43-98-66-11-16-92-42-65(64)66)69(40-57)122-25-12-56-4-7-59(8-5-56)61-3-1-2-58-10-15-91-41-63(58)61/h1-11,15-16,40-47,60,67-68,70-71,79-82,97-98,108-111H,12-14,17-39,48-55H2,(H,95,105)(H,96,106)(H,99,101)(H,100,102)/t60?,67-,68-,70+,71+,79+,80?,81-,82-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide?

N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide has a molecular weight of 1747.85 g/mol, XLogP of 4.67, 53 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[2-[4-[[3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]amino]propoxy]propanamide is sourced from PubChem (CID 171557495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).