N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide

C83H103F6N11O21 — CID 167221801

IUPACN-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)[C@H]1O)NC(=O)CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C83H103F6N11O21/c84-82(85,86)71-15-23-94-80(99-71)97-66-51-120-69(78(106)76(66)104)53-117-43-41-112-39-37-110-35-33-108-31-25-92-73(101)18-27-115-49-60(50-116-28-19-74(102)93-26-32-109-34-36-111-38-40-113-42-44-118-54-70-79(107)77(105)67(52-121-70)98-81-95-24-16-72(100-81)83(87,88)89)96-75(103)20-29-114-48-56-9-12-63(62-6-2-4-58-14-22-91-47-65(58)62)68(45-56)119-30-17-55-7-10-59(11-8-55)61-5-1-3-57-13-21-90-46-64(57)61/h1-16,21-24,45-47,60,66-67,69-70,76-79,104-107H,17-20,25-44,48-54H2,(H,92,101)(H,93,102)(H,96,103)(H,94,97,99)(H,95,98,100)/t60?,66-,67-,69+,70+,76+,77?,78-,79-/m0/s1
InChIKeyUDWBMVRBSBNPFB-JHVLXWOFSA-N
MW1704.78 g/mol
LogP6.13
Rot. Bonds54

About N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide

N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide (PubChem CID 167221801) has the molecular formula C83H103F6N11O21 and a molecular weight of 1704.78 g/mol. Its IUPAC name is N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide.

Molecular Properties

Compound NameN-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
PubChem CID167221801
Molecular FormulaC83H103F6N11O21
Molecular Weight1704.78 g/mol
Exact Mass1703.72
IUPAC NameN-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)[C@H]1O)NC(=O)CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C83H103F6N11O21/c84-82(85,86)71-15-23-94-80(99-71)97-66-51-120-69(78(106)76(66)104)53-117-43-41-112-39-37-110-35-33-108-31-25-92-73(101)18-27-115-49-60(50-116-28-19-74(102)93-26-32-109-34-36-111-38-40-113-42-44-118-54-70-79(107)77(105)67(52-121-70)98-81-95-24-16-72(100-81)83(87,88)89)96-75(103)20-29-114-48-56-9-12-63(62-6-2-4-58-14-22-91-47-65(58)62)68(45-56)119-30-17-55-7-10-59(11-8-55)61-5-1-3-57-13-21-90-46-64(57)61/h1-16,21-24,45-47,60,66-67,69-70,76-79,104-107H,17-20,25-44,48-54H2,(H,92,101)(H,93,102)(H,96,103)(H,94,97,99)(H,95,98,100)/t60?,66-,67-,69+,70+,76+,77?,78-,79-/m0/s1
InChIKeyUDWBMVRBSBNPFB-JHVLXWOFSA-N
XLogP6.13
TPSA398.84 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds54
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.78
LogP ≤ 56.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The IUPAC name of N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide (CID 167221801) is N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide.
What is the SMILES notation for N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The canonical SMILES for N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C(O)[C@H]1O)NC(=O)CCOCc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
The InChIKey is UDWBMVRBSBNPFB-JHVLXWOFSA-N. The full InChI is InChI=1S/C83H103F6N11O21/c84-82(85,86)71-15-23-94-80(99-71)97-66-51-120-69(78(106)76(66)104)53-117-43-41-112-39-37-110-35-33-108-31-25-92-73(101)18-27-115-49-60(50-116-28-19-74(102)93-26-32-109-34-36-111-38-40-113-42-44-118-54-70-79(107)77(105)67(52-121-70)98-81-95-24-16-72(100-81)83(87,88)89)96-75(103)20-29-114-48-56-9-12-63(62-6-2-4-58-14-22-91-47-65(58)62)68(45-56)119-30-17-55-7-10-59(11-8-55)61-5-1-3-57-13-21-90-46-64(57)61/h1-16,21-24,45-47,60,66-67,69-70,76-79,104-107H,17-20,25-44,48-54H2,(H,92,101)(H,93,102)(H,96,103)(H,94,97,99)(H,95,98,100)/t60?,66-,67-,69+,70+,76+,77?,78-,79-/m0/s1.
What are the key properties of N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide?
N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide has a molecular weight of 1704.78 g/mol, XLogP of 6.13, 54 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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-yl]-3-[[4-isoquinolin-8-yl-3-[2-(4-isoquinolin-8-ylphenyl)ethoxy]phenyl]methoxy]propanamide is sourced from PubChem (CID 167221801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).