tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

C31H56N4O13S — CID 91300238

IUPACtert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(O)CC(NC(=O)OC(C)(C)C)CC2NS(=O)(=O)CCC=NC(=O)OC(C)(C)C)OCC1(C)O
InChIInChI=1S/C31H56N4O13S/c1-28(2,3)46-25(38)32-13-12-14-49(42,43)34-19-15-18(33-26(39)47-29(4,5)6)16-20(36)22(19)45-24-21(37)23(31(10,41)17-44-24)35(11)27(40)48-30(7,8)9/h13,18-24,34,36-37,41H,12,14-17H2,1-11H3,(H,33,39)
InChIKeyOOZXSCRHLOEUOL-UHFFFAOYSA-N
MW724.87 g/mol
LogP1.81
Rot. Bonds9

About tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 91300238) has the molecular formula C31H56N4O13S and a molecular weight of 724.87 g/mol. Its IUPAC name is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID91300238
Molecular FormulaC31H56N4O13S
Molecular Weight724.87 g/mol
Exact Mass724.36
IUPAC Nametert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(O)CC(NC(=O)OC(C)(C)C)CC2NS(=O)(=O)CCC=NC(=O)OC(C)(C)C)OCC1(C)O
InChIInChI=1S/C31H56N4O13S/c1-28(2,3)46-25(38)32-13-12-14-49(42,43)34-19-15-18(33-26(39)47-29(4,5)6)16-20(36)22(19)45-24-21(37)23(31(10,41)17-44-24)35(11)27(40)48-30(7,8)9/h13,18-24,34,36-37,41H,12,14-17H2,1-11H3,(H,33,39)
InChIKeyOOZXSCRHLOEUOL-UHFFFAOYSA-N
XLogP1.81
TPSA231.85 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate 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 tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 91300238) is tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(O)CC(NC(=O)OC(C)(C)C)CC2NS(=O)(=O)CCC=NC(=O)OC(C)(C)C)OCC1(C)O.
What is the InChIKey of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?
The InChIKey is OOZXSCRHLOEUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N4O13S/c1-28(2,3)46-25(38)32-13-12-14-49(42,43)34-19-15-18(33-26(39)47-29(4,5)6)16-20(36)22(19)45-24-21(37)23(31(10,41)17-44-24)35(11)27(40)48-30(7,8)9/h13,18-24,34,36-37,41H,12,14-17H2,1-11H3,(H,33,39).
What are the key properties of tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate?
tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 724.87 g/mol, XLogP of 1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dihydroxy-2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylimino]propylsulfonylamino]cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 91300238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).