3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid

C90H153N9O36 — CID 11434896

IUPAC3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOC(=O)c1cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)c1)CCC(=O)O
InChIInChI=1S/C90H153N9O36/c100-76(101)16-43-94(44-17-77(102)103)34-7-61-127-55-1-28-91(29-2-56-128-62-8-35-95(45-18-78(104)105)46-19-79(106)107)40-13-67-133-88(124)73-70-74(89(125)134-68-14-41-92(30-3-57-129-63-9-36-96(47-20-80(108)109)48-21-81(110)111)31-4-58-130-64-10-37-97(49-22-82(112)113)50-23-83(114)115)72-75(71-73)90(126)135-69-15-42-93(32-5-59-131-65-11-38-98(51-24-84(116)117)52-25-85(118)119)33-6-60-132-66-12-39-99(53-26-86(120)121)54-27-87(122)123/h70-72H,1-69H2,(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)
InChIKeyARXLMNOCBVMSPP-UHFFFAOYSA-N
MW1937.24 g/mol
LogP4.52
Rot. Bonds99

About 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid

3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid (PubChem CID 11434896) has the molecular formula C90H153N9O36 and a molecular weight of 1937.24 g/mol. Its IUPAC name is 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
PubChem CID11434896
Molecular FormulaC90H153N9O36
Molecular Weight1937.24 g/mol
Exact Mass1936.04
IUPAC Name3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOC(=O)c1cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)c1)CCC(=O)O
InChIInChI=1S/C90H153N9O36/c100-76(101)16-43-94(44-17-77(102)103)34-7-61-127-55-1-28-91(29-2-56-128-62-8-35-95(45-18-78(104)105)46-19-79(106)107)40-13-67-133-88(124)73-70-74(89(125)134-68-14-41-92(30-3-57-129-63-9-36-96(47-20-80(108)109)48-21-81(110)111)31-4-58-130-64-10-37-97(49-22-82(112)113)50-23-83(114)115)72-75(71-73)90(126)135-69-15-42-93(32-5-59-131-65-11-38-98(51-24-84(116)117)52-25-85(118)119)33-6-60-132-66-12-39-99(53-26-86(120)121)54-27-87(122)123/h70-72H,1-69H2,(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)
InChIKeyARXLMNOCBVMSPP-UHFFFAOYSA-N
XLogP4.52
TPSA611.04 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds99
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.24
LogP ≤ 54.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid with MolForge

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Related Compounds

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
3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
CID 18954537
3-[3-ethoxypropyl(ethyl)amino]propanoic acid
CID 65180873
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
3-[3-butoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328949
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?
The IUPAC name of 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid (CID 11434896) is 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[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-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid is O=C(O)CCN(CCCOCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOC(=O)c1cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)cc(C(=O)OCCCN(CCCOCCCN(CCC(=O)O)CCC(=O)O)CCCOCCCN(CCC(=O)O)CCC(=O)O)c1)CCC(=O)O.
What is the InChIKey of 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?
The InChIKey is ARXLMNOCBVMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H153N9O36/c100-76(101)16-43-94(44-17-77(102)103)34-7-61-127-55-1-28-91(29-2-56-128-62-8-35-95(45-18-78(104)105)46-19-79(106)107)40-13-67-133-88(124)73-70-74(89(125)134-68-14-41-92(30-3-57-129-63-9-36-96(47-20-80(108)109)48-21-81(110)111)31-4-58-130-64-10-37-97(49-22-82(112)113)50-23-83(114)115)72-75(71-73)90(126)135-69-15-42-93(32-5-59-131-65-11-38-98(51-24-84(116)117)52-25-85(118)119)33-6-60-132-66-12-39-99(53-26-86(120)121)54-27-87(122)123/h70-72H,1-69H2,(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123).
What are the key properties of 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid?
3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 1937.24 g/mol, XLogP of 4.52, 99 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3,5-bis[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxycarbonyl]benzoyl]oxypropyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 11434896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).