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

C50H72N2O32S6 — CID 88563315

IUPAC3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C50H72N2O32S6/c1-49(2,3)83-47(55)51-19-9-17-33-39(77-21-11-27-85(57,58)59)35(43(81-25-15-31-89(69,70)71)37(45(53)75-7)41(33)79-23-13-29-87(63,64)65)36-40(78-22-12-28-86(60,61)62)34(18-10-20-52-48(56)84-50(4,5)6)42(80-24-14-30-88(66,67)68)38(46(54)76-8)44(36)82-26-16-32-90(72,73)74/h11-16,19-32H2,1-8H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKeyLZVBOUFVIZPYFR-UHFFFAOYSA-N
MW1405.51 g/mol
LogP2.62
Rot. Bonds35

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

3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88563315) has the molecular formula C50H72N2O32S6 and a molecular weight of 1405.51 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88563315
Molecular FormulaC50H72N2O32S6
Molecular Weight1405.51 g/mol
Exact Mass1404.24
IUPAC Name3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C50H72N2O32S6/c1-49(2,3)83-47(55)51-19-9-17-33-39(77-21-11-27-85(57,58)59)35(43(81-25-15-31-89(69,70)71)37(45(53)75-7)41(33)79-23-13-29-87(63,64)65)36-40(78-22-12-28-86(60,61)62)34(18-10-20-52-48(56)84-50(4,5)6)42(80-24-14-30-88(66,67)68)38(46(54)76-8)44(36)82-26-16-32-90(72,73)74/h11-16,19-32H2,1-8H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKeyLZVBOUFVIZPYFR-UHFFFAOYSA-N
XLogP2.62
TPSA510.86 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.51
LogP ≤ 52.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88563315) is 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is COC(=O)c1c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C#CCNC(=O)OC(C)(C)C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is LZVBOUFVIZPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O32S6/c1-49(2,3)83-47(55)51-19-9-17-33-39(77-21-11-27-85(57,58)59)35(43(81-25-15-31-89(69,70)71)37(45(53)75-7)41(33)79-23-13-29-87(63,64)65)36-40(78-22-12-28-86(60,61)62)34(18-10-20-52-48(56)84-50(4,5)6)42(80-24-14-30-88(66,67)68)38(46(54)76-8)44(36)82-26-16-32-90(72,73)74/h11-16,19-32H2,1-8H3,(H,51,55)(H,52,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74).
What are the key properties of 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1405.51 g/mol, XLogP of 2.62, 35 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-2-[3-methoxycarbonyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2,4,6-tris(3-sulfopropoxy)phenyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88563315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).