4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate

C129H183N3O45 — CID 102592622

IUPAC4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOc1cc(C(=O)OCCCCNC(=O)c2ccc(C#Cc3cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)c3)cc2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C129H183N3O45/c1-139-40-49-148-58-67-157-76-85-166-115-97-112(98-116(167-86-77-158-68-59-149-50-41-140-2)121(115)172-91-82-163-73-64-154-55-46-145-7)127(136)175-37-13-10-34-130-124(133)109-28-22-103(23-29-109)16-19-106-94-107(20-17-104-24-30-110(31-25-104)125(134)131-35-11-14-38-176-128(137)113-99-117(168-87-78-159-69-60-150-51-42-141-3)122(173-92-83-164-74-65-155-56-47-146-8)118(100-113)169-88-79-160-70-61-151-52-43-142-4)96-108(95-106)21-18-105-26-32-111(33-27-105)126(135)132-36-12-15-39-177-129(138)114-101-119(170-89-80-161-71-62-152-53-44-143-5)123(174-93-84-165-75-66-156-57-48-147-9)120(102-114)171-90-81-162-72-63-153-54-45-144-6/h22-33,94-102H,10-15,34-93H2,1-9H3,(H,130,133)(H,131,134)(H,132,135)
InChIKeyIBMLUFANGIENKQ-UHFFFAOYSA-N
MW2495.86 g/mol
LogP10.51
Rot. Bonds111

About 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate

4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (PubChem CID 102592622) has the molecular formula C129H183N3O45 and a molecular weight of 2495.86 g/mol. Its IUPAC name is 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
PubChem CID102592622
Molecular FormulaC129H183N3O45
Molecular Weight2495.86 g/mol
Exact Mass2494.21
IUPAC Name4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
SMILESCOCCOCCOCCOc1cc(C(=O)OCCCCNC(=O)c2ccc(C#Cc3cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)c3)cc2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
InChIInChI=1S/C129H183N3O45/c1-139-40-49-148-58-67-157-76-85-166-115-97-112(98-116(167-86-77-158-68-59-149-50-41-140-2)121(115)172-91-82-163-73-64-154-55-46-145-7)127(136)175-37-13-10-34-130-124(133)109-28-22-103(23-29-109)16-19-106-94-107(20-17-104-24-30-110(31-25-104)125(134)131-35-11-14-38-176-128(137)113-99-117(168-87-78-159-69-60-150-51-42-141-3)122(173-92-83-164-74-65-155-56-47-146-8)118(100-113)169-88-79-160-70-61-151-52-43-142-4)96-108(95-106)21-18-105-26-32-111(33-27-105)126(135)132-36-12-15-39-177-129(138)114-101-119(170-89-80-161-71-62-152-53-44-143-5)123(174-93-84-165-75-66-156-57-48-147-9)120(102-114)171-90-81-162-72-63-153-54-45-144-6/h22-33,94-102H,10-15,34-93H2,1-9H3,(H,130,133)(H,131,134)(H,132,135)
InChIKeyIBMLUFANGIENKQ-UHFFFAOYSA-N
XLogP10.51
TPSA498.48 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds111
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002495.86
LogP ≤ 510.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate with MolForge

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Related Compounds

bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
4-[3-(2-methoxyethoxy)propylcarbamoyl]benzoic acid
CID 103790262
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
N-(3-aminopropyl)-4-(2-methoxyethoxy)benzamide;hydrochloride
CID 119406862
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
4-tert-butyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 134028875
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
The IUPAC name of 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate (CID 102592622) is 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate.
What is the SMILES notation for 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
The canonical SMILES for 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate is COCCOCCOCCOc1cc(C(=O)OCCCCNC(=O)c2ccc(C#Cc3cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)cc(C#Cc4ccc(C(=O)NCCCCOC(=O)c5cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c5)cc4)c3)cc2)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.
What is the InChIKey of 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
The InChIKey is IBMLUFANGIENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H183N3O45/c1-139-40-49-148-58-67-157-76-85-166-115-97-112(98-116(167-86-77-158-68-59-149-50-41-140-2)121(115)172-91-82-163-73-64-154-55-46-145-7)127(136)175-37-13-10-34-130-124(133)109-28-22-103(23-29-109)16-19-106-94-107(20-17-104-24-30-110(31-25-104)125(134)131-35-11-14-38-176-128(137)113-99-117(168-87-78-159-69-60-150-51-42-141-3)122(173-92-83-164-74-65-155-56-47-146-8)118(100-113)169-88-79-160-70-61-151-52-43-142-4)96-108(95-106)21-18-105-26-32-111(33-27-105)126(135)132-36-12-15-39-177-129(138)114-101-119(170-89-80-161-71-62-152-53-44-143-5)123(174-93-84-165-75-66-156-57-48-147-9)120(102-114)171-90-81-162-72-63-153-54-45-144-6/h22-33,94-102H,10-15,34-93H2,1-9H3,(H,130,133)(H,131,134)(H,132,135).
What are the key properties of 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate?
4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate has a molecular weight of 2495.86 g/mol, XLogP of 10.51, 111 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 102592622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).