benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate

C57H83F6N9O21 — CID 170982726

IUPACbenzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C57H83F6N9O21/c58-56(59,60)44-27-64-29-46(71-44)69-40-34-91-42(54(79)52(40)77)36-89-24-22-85-20-18-83-16-14-81-12-8-66-48(73)6-10-87-32-39(68-50(75)26-51(76)93-31-38-4-2-1-3-5-38)33-88-11-7-49(74)67-9-13-82-15-17-84-19-21-86-23-25-90-37-43-55(80)53(78)41(35-92-43)70-47-30-65-28-45(72-47)57(61,62)63/h1-5,27-30,39-43,52-55,77-80H,6-26,31-37H2,(H,66,73)(H,67,74)(H,68,75)(H,69,71)(H,70,72)/t40-,41-,42+,43+,52+,53+,54-,55-/m0/s1
InChIKeyKJRGJQWRQVBSTN-VMFDUXIASA-N
MW1344.32 g/mol
LogP-0.40
Rot. Bonds47

About benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate

benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate (PubChem CID 170982726) has the molecular formula C57H83F6N9O21 and a molecular weight of 1344.32 g/mol. Its IUPAC name is benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate
PubChem CID170982726
Molecular FormulaC57H83F6N9O21
Molecular Weight1344.32 g/mol
Exact Mass1343.56
IUPAC Namebenzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate
SMILESO=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C57H83F6N9O21/c58-56(59,60)44-27-64-29-46(71-44)69-40-34-91-42(54(79)52(40)77)36-89-24-22-85-20-18-83-16-14-81-12-8-66-48(73)6-10-87-32-39(68-50(75)26-51(76)93-31-38-4-2-1-3-5-38)33-88-11-7-49(74)67-9-13-82-15-17-84-19-21-86-23-25-90-37-43-55(80)53(78)41(35-92-43)70-47-30-65-28-45(72-47)57(61,62)63/h1-5,27-30,39-43,52-55,77-80H,6-26,31-37H2,(H,66,73)(H,67,74)(H,68,75)(H,69,71)(H,70,72)/t40-,41-,42+,43+,52+,53+,54-,55-/m0/s1
InChIKeyKJRGJQWRQVBSTN-VMFDUXIASA-N
XLogP-0.40
TPSA380.90 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate?
The IUPAC name of benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate (CID 170982726) is benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate?
The canonical SMILES for benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)CC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate?
The InChIKey is KJRGJQWRQVBSTN-VMFDUXIASA-N. The full InChI is InChI=1S/C57H83F6N9O21/c58-56(59,60)44-27-64-29-46(71-44)69-40-34-91-42(54(79)52(40)77)36-89-24-22-85-20-18-83-16-14-81-12-8-66-48(73)6-10-87-32-39(68-50(75)26-51(76)93-31-38-4-2-1-3-5-38)33-88-11-7-49(74)67-9-13-82-15-17-84-19-21-86-23-25-90-37-43-55(80)53(78)41(35-92-43)70-47-30-65-28-45(72-47)57(61,62)63/h1-5,27-30,39-43,52-55,77-80H,6-26,31-37H2,(H,66,73)(H,67,74)(H,68,75)(H,69,71)(H,70,72)/t40-,41-,42+,43+,52+,53+,54-,55-/m0/s1.
What are the key properties of benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate?
benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate has a molecular weight of 1344.32 g/mol, XLogP of -0.40, 47 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1,3-bis[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]propan-2-ylamino]-3-oxopropanoate is sourced from PubChem (CID 170982726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).