3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C50H72N2O26S4 — CID 88558757

IUPAC3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC
InChIInChI=1S/C50H72N2O26S4/c1-11-23-71-39-33(19-13-21-51-47(55)77-49(3,4)5)41(74-26-16-30-80(60,61)62)38(46(54)70-10)44(76-28-18-32-82(66,67)68)35(39)36-40(73-25-15-29-79(57,58)59)34(20-14-22-52-48(56)78-50(6,7)8)42(75-27-17-31-81(63,64)65)37(45(53)69-9)43(36)72-24-12-2/h11-12,15-18,21-32H2,1-10H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyQUHAEEKRFMNRAQ-UHFFFAOYSA-N
MW1245.38 g/mol
LogP4.88
Rot. Bonds31

About 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88558757) has the molecular formula C50H72N2O26S4 and a molecular weight of 1245.38 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88558757
Molecular FormulaC50H72N2O26S4
Molecular Weight1245.38 g/mol
Exact Mass1244.33
IUPAC Name3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC
InChIInChI=1S/C50H72N2O26S4/c1-11-23-71-39-33(19-13-21-51-47(55)77-49(3,4)5)41(74-26-16-30-80(60,61)62)38(46(54)70-10)44(76-28-18-32-82(66,67)68)35(39)36-40(73-25-15-29-79(57,58)59)34(20-14-22-52-48(56)78-50(6,7)8)42(75-27-17-31-81(63,64)65)37(45(53)69-9)43(36)72-24-12-2/h11-12,15-18,21-32H2,1-10H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyQUHAEEKRFMNRAQ-UHFFFAOYSA-N
XLogP4.88
TPSA402.12 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.38
LogP ≤ 54.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88558757) is 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCOc1c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c(OCCCS(=O)(=O)O)c1-c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c1OCCC.
What is the InChIKey of 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is QUHAEEKRFMNRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O26S4/c1-11-23-71-39-33(19-13-21-51-47(55)77-49(3,4)5)41(74-26-16-30-80(60,61)62)38(46(54)70-10)44(76-28-18-32-82(66,67)68)35(39)36-40(73-25-15-29-79(57,58)59)34(20-14-22-52-48(56)78-50(6,7)8)42(75-27-17-31-81(63,64)65)37(45(53)69-9)43(36)72-24-12-2/h11-12,15-18,21-32H2,1-10H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).
What are the key properties of 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1245.38 g/mol, XLogP of 4.88, 31 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-2-[5-methoxycarbonyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-propoxy-4,6-bis(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88558757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).