3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid

C126H236N14O45 — CID 11309468

About 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid

3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid (PubChem CID 11309468) has the molecular formula C126H236N14O45 and a molecular weight of 2667.33 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
• PubChem CID: 11309468
• Molecular Formula: C126H236N14O45
• Molecular Weight: 2667.33 g/mol
• Exact Mass: 2665.66
• IUPAC Name: 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C126H236N14O45/c141-111(142)27-69-133(70-28-112(143)144)61-19-103-178-95-11-53-129(54-12-96-179-104-20-62-134(71-29-113(145)146)72-30-114(147)148)49-7-91-174-87-3-45-127(46-4-88-175-92-8-50-130(55-13-97-180-105-21-63-135(73-31-115(149)150)74-32-116(151)152)56-14-98-181-106-22-64-136(75-33-117(153)154)76-34-118(155)156)43-1-85-173-86-2-44-128(47-5-89-176-93-9-51-131(57-15-99-182-107-23-65-137(77-35-119(157)158)78-36-120(159)160)58-16-100-183-108-24-66-138(79-37-121(161)162)80-38-122(163)164)48-6-90-177-94-10-52-132(59-17-101-184-109-25-67-139(81-39-123(165)166)82-40-124(167)168)60-18-102-185-110-26-68-140(83-41-125(169)170)84-42-126(171)172/h1-110H2,(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)
• InChIKey: JSJAHDWLKSRNBS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 762.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 152
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2667.33
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?

The IUPAC name of 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid (CID 11309468) is 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid.

What is the SMILES notation for 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?

The canonical SMILES for 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid is O=C(O)CCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)CCC(=O)O.

What is the InChIKey of 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?

The InChIKey is JSJAHDWLKSRNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H236N14O45/c141-111(142)27-69-133(70-28-112(143)144)61-19-103-178-95-11-53-129(54-12-96-179-104-20-62-134(71-29-113(145)146)72-30-114(147)148)49-7-91-174-87-3-45-127(46-4-88-175-92-8-50-130(55-13-97-180-105-21-63-135(73-31-115(149)150)74-32-116(151)152)56-14-98-181-106-22-64-136(75-33-117(153)154)76-34-118(155)156)43-1-85-173-86-2-44-128(47-5-89-176-93-9-51-131(57-15-99-182-107-23-65-137(77-35-119(157)158)78-36-120(159)160)58-16-100-183-108-24-66-138(79-37-121(161)162)80-38-122(163)164)48-6-90-177-94-10-52-132(59-17-101-184-109-25-67-139(81-39-123(165)166)82-40-124(167)168)60-18-102-185-110-26-68-140(83-41-125(169)170)84-42-126(171)172/h1-110H2,(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172).

What are the key properties of 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?

3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 2667.33 g/mol, XLogP of 7.17, 152 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 11309468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).