2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid

C72H111N15O21 — CID 177292874

IUPAC2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2CCC(C(=O)NCCCOCCOCCOCCCNC(=O)c3cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)c3)CC2)nn1
InChIInChI=1S/C72H111N15O21/c88-64(89)49-85-46-61(79-82-85)52-7-13-55(14-8-52)67(94)73-19-1-25-100-31-37-106-40-34-103-28-4-22-76-70(97)58-43-59(71(98)77-23-5-29-104-35-41-107-38-32-101-26-2-20-74-68(95)56-15-9-53(10-16-56)62-47-86(83-80-62)50-65(90)91)45-60(44-58)72(99)78-24-6-30-105-36-42-108-39-33-102-27-3-21-75-69(96)57-17-11-54(12-18-57)63-48-87(84-81-63)51-66(92)93/h43-48,52-57H,1-42,49-51H2,(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H,88,89)(H,90,91)(H,92,93)
InChIKeyAYPFRIJPGLMFSU-UHFFFAOYSA-N
MW1522.76 g/mol
LogP2.66
Rot. Bonds57

About 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid

2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid (PubChem CID 177292874) has the molecular formula C72H111N15O21 and a molecular weight of 1522.76 g/mol. Its IUPAC name is 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid
PubChem CID177292874
Molecular FormulaC72H111N15O21
Molecular Weight1522.76 g/mol
Exact Mass1521.81
IUPAC Name2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2CCC(C(=O)NCCCOCCOCCOCCCNC(=O)c3cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)c3)CC2)nn1
InChIInChI=1S/C72H111N15O21/c88-64(89)49-85-46-61(79-82-85)52-7-13-55(14-8-52)67(94)73-19-1-25-100-31-37-106-40-34-103-28-4-22-76-70(97)58-43-59(71(98)77-23-5-29-104-35-41-107-38-32-101-26-2-20-74-68(95)56-15-9-53(10-16-56)62-47-86(83-80-62)50-65(90)91)45-60(44-58)72(99)78-24-6-30-105-36-42-108-39-33-102-27-3-21-75-69(96)57-17-11-54(12-18-57)63-48-87(84-81-63)51-66(92)93/h43-48,52-57H,1-42,49-51H2,(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H,88,89)(H,90,91)(H,92,93)
InChIKeyAYPFRIJPGLMFSU-UHFFFAOYSA-N
XLogP2.66
TPSA461.70 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds57
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.76
LogP ≤ 52.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid (CID 177292874) is 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C2CCC(C(=O)NCCCOCCOCCOCCCNC(=O)c3cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C4CCC(c5cn(CC(=O)O)nn5)CC4)c3)CC2)nn1.
What is the InChIKey of 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid?
The InChIKey is AYPFRIJPGLMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H111N15O21/c88-64(89)49-85-46-61(79-82-85)52-7-13-55(14-8-52)67(94)73-19-1-25-100-31-37-106-40-34-103-28-4-22-76-70(97)58-43-59(71(98)77-23-5-29-104-35-41-107-38-32-101-26-2-20-74-68(95)56-15-9-53(10-16-56)62-47-86(83-80-62)50-65(90)91)45-60(44-58)72(99)78-24-6-30-105-36-42-108-39-33-102-27-3-21-75-69(96)57-17-11-54(12-18-57)63-48-87(84-81-63)51-66(92)93/h43-48,52-57H,1-42,49-51H2,(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H,88,89)(H,90,91)(H,92,93).
What are the key properties of 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid?
2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid has a molecular weight of 1522.76 g/mol, XLogP of 2.66, 57 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[2-[2-[3-[[3,5-bis[3-[2-[2-[3-[[4-[1-(carboxymethyl)triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 177292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).