methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate

C38H28N4O8S2 — CID 45028276

IUPACmethyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c(=O)c4cc5cc(OC)c(N(S(=O)(=O)c6ccc(C)cc6)S(=O)(=O)c6ccc(C)cc6)cc5nc4c(n1)c23
InChIInChI=1S/C38H28N4O8S2/c1-21-9-13-24(14-10-21)51(45,46)42(52(47,48)25-15-11-22(2)12-16-25)32-20-29-23(18-33(32)49-3)17-28-34(39-29)35-36-27(19-30(40-35)38(44)50-4)26-7-5-6-8-31(26)41(36)37(28)43/h5-20H,1-4H3
InChIKeyBVLBWHFVIQTRFE-UHFFFAOYSA-N
MW732.80 g/mol
LogP6.14
Rot. Bonds7

About methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate

methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate (PubChem CID 45028276) has the molecular formula C38H28N4O8S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate.

Molecular Properties

Compound Namemethyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate
PubChem CID45028276
Molecular FormulaC38H28N4O8S2
Molecular Weight732.80 g/mol
Exact Mass732.13
IUPAC Namemethyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c(=O)c4cc5cc(OC)c(N(S(=O)(=O)c6ccc(C)cc6)S(=O)(=O)c6ccc(C)cc6)cc5nc4c(n1)c23
InChIInChI=1S/C38H28N4O8S2/c1-21-9-13-24(14-10-21)51(45,46)42(52(47,48)25-15-11-22(2)12-16-25)32-20-29-23(18-33(32)49-3)17-28-34(39-29)35-36-27(19-30(40-35)38(44)50-4)26-7-5-6-8-31(26)41(36)37(28)43/h5-20H,1-4H3
InChIKeyBVLBWHFVIQTRFE-UHFFFAOYSA-N
XLogP6.14
TPSA154.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate 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 methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate?
The IUPAC name of methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate (CID 45028276) is methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate.
What is the SMILES notation for methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate?
The canonical SMILES for methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate is COC(=O)c1cc2c3ccccc3n3c(=O)c4cc5cc(OC)c(N(S(=O)(=O)c6ccc(C)cc6)S(=O)(=O)c6ccc(C)cc6)cc5nc4c(n1)c23.
What is the InChIKey of methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate?
The InChIKey is BVLBWHFVIQTRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O8S2/c1-21-9-13-24(14-10-21)51(45,46)42(52(47,48)25-15-11-22(2)12-16-25)32-20-29-23(18-33(32)49-3)17-28-34(39-29)35-36-27(19-30(40-35)38(44)50-4)26-7-5-6-8-31(26)41(36)37(28)43/h5-20H,1-4H3.
What are the key properties of methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate?
methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate has a molecular weight of 732.80 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate is sourced from PubChem (CID 45028276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).