(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate

C154H288N16O78 — CID 90729040

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate
SMILESCOCCOCCOCC(=O)NCCOCCOCC(COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C154H288N16O78/c1-189-41-49-211-71-93-233-115-137(171)156-13-27-197-57-79-221-103-131(104-222-80-58-198-28-14-157-138(172)116-234-94-72-212-50-42-190-2)242-124-146(180)166-23-37-207-67-89-229-111-135(112-230-90-68-208-38-24-167-147(181)125-243-132(105-223-81-59-199-29-15-158-139(173)117-235-95-73-213-51-43-191-3)106-224-82-60-200-30-16-159-140(174)118-236-96-74-214-52-44-192-4)246-128-150(184)164-21-35-205-65-87-219-101-130(241-123-145(179)155-12-11-154(188)248-170-152(186)9-10-153(170)187)102-220-88-66-206-36-22-165-151(185)129-247-136(113-231-91-69-209-39-25-168-148(182)126-244-133(107-225-83-61-201-31-17-160-141(175)119-237-97-75-215-53-45-193-5)108-226-84-62-202-32-18-161-142(176)120-238-98-76-216-54-46-194-6)114-232-92-70-210-40-26-169-149(183)127-245-134(109-227-85-63-203-33-19-162-143(177)121-239-99-77-217-55-47-195-7)110-228-86-64-204-34-20-163-144(178)122-240-100-78-218-56-48-196-8/h9-10,130-136,186-187H,11-129H2,1-8H3,(H,155,179)(H,156,171)(H,157,172)(H,158,173)(H,159,174)(H,160,175)(H,161,176)(H,162,177)(H,163,178)(H,164,184)(H,165,185)(H,166,180)(H,167,181)(H,168,182)(H,169,183)
InChIKeyBMKVKDRSLUZRNR-UHFFFAOYSA-N
MW3612.03 g/mol
LogP-12.41
Rot. Bonds201

About (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate (PubChem CID 90729040) has the molecular formula C154H288N16O78 and a molecular weight of 3612.03 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate
PubChem CID90729040
Molecular FormulaC154H288N16O78
Molecular Weight3612.03 g/mol
Exact Mass3609.91
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate
SMILESCOCCOCCOCC(=O)NCCOCCOCC(COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C154H288N16O78/c1-189-41-49-211-71-93-233-115-137(171)156-13-27-197-57-79-221-103-131(104-222-80-58-198-28-14-157-138(172)116-234-94-72-212-50-42-190-2)242-124-146(180)166-23-37-207-67-89-229-111-135(112-230-90-68-208-38-24-167-147(181)125-243-132(105-223-81-59-199-29-15-158-139(173)117-235-95-73-213-51-43-191-3)106-224-82-60-200-30-16-159-140(174)118-236-96-74-214-52-44-192-4)246-128-150(184)164-21-35-205-65-87-219-101-130(241-123-145(179)155-12-11-154(188)248-170-152(186)9-10-153(170)187)102-220-88-66-206-36-22-165-151(185)129-247-136(113-231-91-69-209-39-25-168-148(182)126-244-133(107-225-83-61-201-31-17-160-141(175)119-237-97-75-215-53-45-193-5)108-226-84-62-202-32-18-161-142(176)120-238-98-76-216-54-46-194-6)114-232-92-70-210-40-26-169-149(183)127-245-134(109-227-85-63-203-33-19-162-143(177)121-239-99-77-217-55-47-195-7)110-228-86-64-204-34-20-163-144(178)122-240-100-78-218-56-48-196-8/h9-10,130-136,186-187H,11-129H2,1-8H3,(H,155,179)(H,156,171)(H,157,172)(H,158,173)(H,159,174)(H,160,175)(H,161,176)(H,162,177)(H,163,178)(H,164,184)(H,165,185)(H,166,180)(H,167,181)(H,168,182)(H,169,183)
InChIKeyBMKVKDRSLUZRNR-UHFFFAOYSA-N
XLogP-12.41
TPSA1052.76 Ų
H-Bond Donors17
H-Bond Acceptors79
Rotatable Bonds201
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003612.03
LogP ≤ 5-12.41
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1079

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate (CID 90729040) is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate is COCCOCCOCC(=O)NCCOCCOCC(COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCOCCOCC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)OCC(=O)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate?
The InChIKey is BMKVKDRSLUZRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H288N16O78/c1-189-41-49-211-71-93-233-115-137(171)156-13-27-197-57-79-221-103-131(104-222-80-58-198-28-14-157-138(172)116-234-94-72-212-50-42-190-2)242-124-146(180)166-23-37-207-67-89-229-111-135(112-230-90-68-208-38-24-167-147(181)125-243-132(105-223-81-59-199-29-15-158-139(173)117-235-95-73-213-51-43-191-3)106-224-82-60-200-30-16-159-140(174)118-236-96-74-214-52-44-192-4)246-128-150(184)164-21-35-205-65-87-219-101-130(241-123-145(179)155-12-11-154(188)248-170-152(186)9-10-153(170)187)102-220-88-66-206-36-22-165-151(185)129-247-136(113-231-91-69-209-39-25-168-148(182)126-244-133(107-225-83-61-201-31-17-160-141(175)119-237-97-75-215-53-45-193-5)108-226-84-62-202-32-18-161-142(176)120-238-98-76-216-54-46-194-6)114-232-92-70-210-40-26-169-149(183)127-245-134(109-227-85-63-203-33-19-162-143(177)121-239-99-77-217-55-47-195-7)110-228-86-64-204-34-20-163-144(178)122-240-100-78-218-56-48-196-8/h9-10,130-136,186-187H,11-129H2,1-8H3,(H,155,179)(H,156,171)(H,157,172)(H,158,173)(H,159,174)(H,160,175)(H,161,176)(H,162,177)(H,163,178)(H,164,184)(H,165,185)(H,166,180)(H,167,181)(H,168,182)(H,169,183).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate has a molecular weight of 3612.03 g/mol, XLogP of -12.41, 201 rotatable bonds, 17 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate is sourced from PubChem (CID 90729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).