N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

C126H203N9O47+2 — CID 140732556

IUPACN-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]2ccccc2)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]1ccccc1
InChIInChI=1S/C126H201N9O47/c1-149-44-45-154-54-55-159-64-65-164-72-73-167-78-79-170-82-85-173-88-91-176-94-97-179-100-103-182-120-113(180-101-98-177-95-92-174-89-86-171-83-80-168-76-74-165-70-66-160-60-56-155-50-46-150-40-22-115(139)127-30-14-38-134-34-4-2-5-35-134)104-106(105-114(120)181-102-99-178-96-93-175-90-87-172-84-81-169-77-75-166-71-67-161-61-57-156-51-47-151-41-23-116(140)128-31-15-39-135-36-6-3-7-37-135)121(144)132-32-42-152-48-52-157-58-62-162-68-69-163-63-59-158-53-49-153-43-33-133-125(148)126(24-11-27-129-122(145)107-16-8-19-110(136)117(107)141,25-12-28-130-123(146)108-17-9-20-111(137)118(108)142)26-13-29-131-124(147)109-18-10-21-112(138)119(109)143/h2-10,16-21,34-37,104-105H,11-15,22-33,38-103H2,1H3,(H11-2,127,128,129,130,131,132,133,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+2
InChIKeyMTWGFEHFRZQYMT-UHFFFAOYSA-P
MW2596.03 g/mol
LogP4.43
Rot. Bonds130

About N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 140732556) has the molecular formula C126H203N9O47+2 and a molecular weight of 2596.03 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
PubChem CID140732556
Molecular FormulaC126H203N9O47+2
Molecular Weight2596.03 g/mol
Exact Mass2594.38
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]2ccccc2)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]1ccccc1
InChIInChI=1S/C126H201N9O47/c1-149-44-45-154-54-55-159-64-65-164-72-73-167-78-79-170-82-85-173-88-91-176-94-97-179-100-103-182-120-113(180-101-98-177-95-92-174-89-86-171-83-80-168-76-74-165-70-66-160-60-56-155-50-46-150-40-22-115(139)127-30-14-38-134-34-4-2-5-35-134)104-106(105-114(120)181-102-99-178-96-93-175-90-87-172-84-81-169-77-75-166-71-67-161-61-57-156-51-47-151-41-23-116(140)128-31-15-39-135-36-6-3-7-37-135)121(144)132-32-42-152-48-52-157-58-62-162-68-69-163-63-59-158-53-49-153-43-33-133-125(148)126(24-11-27-129-122(145)107-16-8-19-110(136)117(107)141,25-12-28-130-123(146)108-17-9-20-111(137)118(108)142)26-13-29-131-124(147)109-18-10-21-112(138)119(109)143/h2-10,16-21,34-37,104-105H,11-15,22-33,38-103H2,1H3,(H11-2,127,128,129,130,131,132,133,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+2
InChIKeyMTWGFEHFRZQYMT-UHFFFAOYSA-P
XLogP4.43
TPSA646.66 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds130
Heavy Atoms182
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002596.03
LogP ≤ 54.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (CID 140732556) is N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is COCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]2ccccc2)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]1ccccc1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The InChIKey is MTWGFEHFRZQYMT-UHFFFAOYSA-P. The full InChI is InChI=1S/C126H201N9O47/c1-149-44-45-154-54-55-159-64-65-164-72-73-167-78-79-170-82-85-173-88-91-176-94-97-179-100-103-182-120-113(180-101-98-177-95-92-174-89-86-171-83-80-168-76-74-165-70-66-160-60-56-155-50-46-150-40-22-115(139)127-30-14-38-134-34-4-2-5-35-134)104-106(105-114(120)181-102-99-178-96-93-175-90-87-172-84-81-169-77-75-166-71-67-161-61-57-156-51-47-151-41-23-116(140)128-31-15-39-135-36-6-3-7-37-135)121(144)132-32-42-152-48-52-157-58-62-162-68-69-163-63-59-158-53-49-153-43-33-133-125(148)126(24-11-27-129-122(145)107-16-8-19-110(136)117(107)141,25-12-28-130-123(146)108-17-9-20-111(137)118(108)142)26-13-29-131-124(147)109-18-10-21-112(138)119(109)143/h2-10,16-21,34-37,104-105H,11-15,22-33,38-103H2,1H3,(H11-2,127,128,129,130,131,132,133,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+2.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 2596.03 g/mol, XLogP of 4.43, 130 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 140732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).