(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

C168H196N8O35 — CID 91351102

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESO=C(CN(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CN(CC(=O)N(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CCC(=O)On1c(O)ccc1O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C168H196N8O35/c177-159(169-147(107-203-151(115-187-91-131-49-17-1-18-50-131)116-188-92-132-51-19-2-20-52-132)108-204-152(117-189-93-133-53-21-3-22-54-133)118-190-94-134-55-23-4-24-56-134)85-173(86-160(178)170-148(109-205-153(119-191-95-135-57-25-5-26-58-135)120-192-96-136-59-27-6-28-60-136)110-206-154(121-193-97-137-61-29-7-30-62-137)122-194-98-138-63-31-8-32-64-138)166(184)89-175(163(181)83-84-168(186)211-176-164(182)81-82-165(176)183)90-167(185)174(87-161(179)171-149(111-207-155(123-195-99-139-65-33-9-34-66-139)124-196-100-140-67-35-10-36-68-140)112-208-156(125-197-101-141-69-37-11-38-70-141)126-198-102-142-71-39-12-40-72-142)88-162(180)172-150(113-209-157(127-199-103-143-73-41-13-42-74-143)128-200-104-144-75-43-14-44-76-144)114-210-158(129-201-105-145-77-45-15-46-78-145)130-202-106-146-79-47-16-48-80-146/h1-82,147-158,182-183H,83-130H2,(H,169,177)(H,170,178)(H,171,179)(H,172,180)
InChIKeyOOFLOXNYHRRHBN-UHFFFAOYSA-N
MW2887.44 g/mol
LogP20.61
Rot. Bonds108

About (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 91351102) has the molecular formula C168H196N8O35 and a molecular weight of 2887.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID91351102
Molecular FormulaC168H196N8O35
Molecular Weight2887.44 g/mol
Exact Mass2885.38
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESO=C(CN(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CN(CC(=O)N(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CCC(=O)On1c(O)ccc1O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C168H196N8O35/c177-159(169-147(107-203-151(115-187-91-131-49-17-1-18-50-131)116-188-92-132-51-19-2-20-52-132)108-204-152(117-189-93-133-53-21-3-22-54-133)118-190-94-134-55-23-4-24-56-134)85-173(86-160(178)170-148(109-205-153(119-191-95-135-57-25-5-26-58-135)120-192-96-136-59-27-6-28-60-136)110-206-154(121-193-97-137-61-29-7-30-62-137)122-194-98-138-63-31-8-32-64-138)166(184)89-175(163(181)83-84-168(186)211-176-164(182)81-82-165(176)183)90-167(185)174(87-161(179)171-149(111-207-155(123-195-99-139-65-33-9-34-66-139)124-196-100-140-67-35-10-36-68-140)112-208-156(125-197-101-141-69-37-11-38-70-141)126-198-102-142-71-39-12-40-72-142)88-162(180)172-150(113-209-157(127-199-103-143-73-41-13-42-74-143)128-200-104-144-75-43-14-44-76-144)114-210-158(129-201-105-145-77-45-15-46-78-145)130-202-106-146-79-47-16-48-80-146/h1-82,147-158,182-183H,83-130H2,(H,169,177)(H,170,178)(H,171,179)(H,172,180)
InChIKeyOOFLOXNYHRRHBN-UHFFFAOYSA-N
XLogP20.61
TPSA470.54 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds108
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002887.44
LogP ≤ 520.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

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(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 91351102) is (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is O=C(CN(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CN(CC(=O)N(CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)CC(=O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1)C(=O)CCC(=O)On1c(O)ccc1O)NC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is OOFLOXNYHRRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H196N8O35/c177-159(169-147(107-203-151(115-187-91-131-49-17-1-18-50-131)116-188-92-132-51-19-2-20-52-132)108-204-152(117-189-93-133-53-21-3-22-54-133)118-190-94-134-55-23-4-24-56-134)85-173(86-160(178)170-148(109-205-153(119-191-95-135-57-25-5-26-58-135)120-192-96-136-59-27-6-28-60-136)110-206-154(121-193-97-137-61-29-7-30-62-137)122-194-98-138-63-31-8-32-64-138)166(184)89-175(163(181)83-84-168(186)211-176-164(182)81-82-165(176)183)90-167(185)174(87-161(179)171-149(111-207-155(123-195-99-139-65-33-9-34-66-139)124-196-100-140-67-35-10-36-68-140)112-208-156(125-197-101-141-69-37-11-38-70-141)126-198-102-142-71-39-12-40-72-142)88-162(180)172-150(113-209-157(127-199-103-143-73-41-13-42-74-143)128-200-104-144-75-43-14-44-76-144)114-210-158(129-201-105-145-77-45-15-46-78-145)130-202-106-146-79-47-16-48-80-146/h1-82,147-158,182-183H,83-130H2,(H,169,177)(H,170,178)(H,171,179)(H,172,180).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 2887.44 g/mol, XLogP of 20.61, 108 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[bis[2-[bis[2-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-ylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 91351102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).