3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C86H133N13O43S9 — CID 135234527

About 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 135234527) has the molecular formula C86H133N13O43S9 and a molecular weight of 2325.66 g/mol. Its IUPAC name is 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 135234527
• Molecular Formula: C86H133N13O43S9
• Molecular Weight: 2325.66 g/mol
• Exact Mass: 2323.61
• IUPAC Name: 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CCCNC(=O)c1cc(OCCCCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(OCCCC/C(=C/N(N)CCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)NC)c(OCCCCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c1
• InChI: InChI=1S/C86H133N13O43S9/c1-3-25-89-83(100)64-53-71(131-32-7-5-23-69-62-98(95-93-69)30-11-27-91-85(102)66-57-75(135-37-15-46-145(110,111)112)81(141-42-20-51-150(125,126)127)76(58-66)136-38-16-47-146(113,114)115)79(139-34-9-4-22-68(88-2)61-97(87)29-10-26-90-84(101)65-55-73(133-35-13-44-143(104,105)106)80(140-41-19-50-149(122,123)124)74(56-65)134-36-14-45-144(107,108)109)72(54-64)132-33-8-6-24-70-63-99(96-94-70)31-12-28-92-86(103)67-59-77(137-39-17-48-147(116,117)118)82(142-43-21-52-151(128,129)130)78(60-67)138-40-18-49-148(119,120)121/h53-63,88H,3-52,87H2,1-2H3,(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)/b68-61-
• InChIKey: GVXPHBIBEKYEAQ-NROFMGLKSA-N
• XLogP: 3.97
• TPSA: 819.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 83
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2325.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 135234527) is 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCNC(=O)c1cc(OCCCCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(OCCCC/C(=C/N(N)CCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)NC)c(OCCCCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c1.

What is the InChIKey of 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The InChIKey is GVXPHBIBEKYEAQ-NROFMGLKSA-N. The full InChI is InChI=1S/C86H133N13O43S9/c1-3-25-89-83(100)64-53-71(131-32-7-5-23-69-62-98(95-93-69)30-11-27-91-85(102)66-57-75(135-37-15-46-145(110,111)112)81(141-42-20-51-150(125,126)127)76(58-66)136-38-16-47-146(113,114)115)79(139-34-9-4-22-68(88-2)61-97(87)29-10-26-90-84(101)65-55-73(133-35-13-44-143(104,105)106)80(140-41-19-50-149(122,123)124)74(56-65)134-36-14-45-144(107,108)109)72(54-64)132-33-8-6-24-70-63-99(96-94-70)31-12-28-92-86(103)67-59-77(137-39-17-48-147(116,117)118)82(142-43-21-52-151(128,129)130)78(60-67)138-40-18-49-148(119,120)121/h53-63,88H,3-52,87H2,1-2H3,(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)/b68-61-.

What are the key properties of 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 2325.66 g/mol, XLogP of 3.97, 83 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[4-[2-[(Z)-6-[amino-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]amino]-5-(methylamino)hex-5-enoxy]-5-(propylcarbamoyl)-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 135234527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).