3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C66H101N11O31S6 — CID 155197101

IUPAC3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESNCCCc1c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)cc(C(=O)NCCCCCC(=O)NCCCCCCO)cc1OCc1cn(CCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)nn1
InChIInChI=1S/C66H101N11O31S6/c67-19-8-17-54-55(107-47-52-45-76(74-72-52)24-9-22-70-65(81)50-41-57(101-27-11-33-109(83,84)85)62(105-31-15-37-113(95,96)97)58(42-50)102-28-12-34-110(86,87)88)39-49(64(80)69-21-6-3-4-18-61(79)68-20-5-1-2-7-26-78)40-56(54)108-48-53-46-77(75-73-53)25-10-23-71-66(82)51-43-59(103-29-13-35-111(89,90)91)63(106-32-16-38-114(98,99)100)60(44-51)104-30-14-36-112(92,93)94/h39-46,78H,1-38,47-48,67H2,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)
InChIKeyAATNHIRKFUSYLK-UHFFFAOYSA-N
MW1736.98 g/mol
LogP2.46
Rot. Bonds62

About 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 155197101) has the molecular formula C66H101N11O31S6 and a molecular weight of 1736.98 g/mol. Its IUPAC name is 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID155197101
Molecular FormulaC66H101N11O31S6
Molecular Weight1736.98 g/mol
Exact Mass1735.50
IUPAC Name3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESNCCCc1c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)cc(C(=O)NCCCCCC(=O)NCCCCCCO)cc1OCc1cn(CCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)nn1
InChIInChI=1S/C66H101N11O31S6/c67-19-8-17-54-55(107-47-52-45-76(74-72-52)24-9-22-70-65(81)50-41-57(101-27-11-33-109(83,84)85)62(105-31-15-37-113(95,96)97)58(42-50)102-28-12-34-110(86,87)88)39-49(64(80)69-21-6-3-4-18-61(79)68-20-5-1-2-7-26-78)40-56(54)108-48-53-46-77(75-73-53)25-10-23-71-66(82)51-43-59(103-29-13-35-111(89,90)91)63(106-32-16-38-114(98,99)100)60(44-51)104-30-14-36-112(92,93)94/h39-46,78H,1-38,47-48,67H2,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)
InChIKeyAATNHIRKFUSYLK-UHFFFAOYSA-N
XLogP2.46
TPSA624.13 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds62
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.98
LogP ≤ 52.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 155197101) is 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is NCCCc1c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)cc(C(=O)NCCCCCC(=O)NCCCCCCO)cc1OCc1cn(CCCNC(=O)c2cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c2)nn1.
What is the InChIKey of 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is AATNHIRKFUSYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H101N11O31S6/c67-19-8-17-54-55(107-47-52-45-76(74-72-52)24-9-22-70-65(81)50-41-57(101-27-11-33-109(83,84)85)62(105-31-15-37-113(95,96)97)58(42-50)102-28-12-34-110(86,87)88)39-49(64(80)69-21-6-3-4-18-61(79)68-20-5-1-2-7-26-78)40-56(54)108-48-53-46-77(75-73-53)25-10-23-71-66(82)51-43-59(103-29-13-35-111(89,90)91)63(106-32-16-38-114(98,99)100)60(44-51)104-30-14-36-112(92,93)94/h39-46,78H,1-38,47-48,67H2,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100).
What are the key properties of 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1736.98 g/mol, XLogP of 2.46, 62 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 155197101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).