methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate

C52H50N6O5S — CID 138545625

IUPACmethyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate
SMILES[H]/N=c1/ccc2c(-c3ccc(C(=O)NC4CCC(NC(=O)c5ccc(C6=C7C=C/C(=N\C)C=C7S(C)(C)c7cc(N)ccc76)c(C)c5)CC4)cc3C(=O)OC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C52H50N6O5S/c1-28-22-29(6-16-37(28)48-41-20-10-33(55)26-46(41)64(4,5)47-27-36(56-2)15-21-42(47)48)50(59)57-34-11-13-35(14-12-34)58-51(60)30-7-17-38(43(23-30)52(61)62-3)49-39-18-8-31(53)24-44(39)63-45-25-32(54)9-19-40(45)49/h6-10,15-27,34-35,53H,11-14,54-55H2,1-5H3,(H,57,59)(H,58,60)/b53-31-,56-36+
InChIKeySQYWDQAMSUFVHW-GUDPOLRVSA-N
MW871.08 g/mol
LogP9.18
Rot. Bonds7

About methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate

methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate (PubChem CID 138545625) has the molecular formula C52H50N6O5S and a molecular weight of 871.08 g/mol. Its IUPAC name is methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate
PubChem CID138545625
Molecular FormulaC52H50N6O5S
Molecular Weight871.08 g/mol
Exact Mass870.36
IUPAC Namemethyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate
SMILES[H]/N=c1/ccc2c(-c3ccc(C(=O)NC4CCC(NC(=O)c5ccc(C6=C7C=C/C(=N\C)C=C7S(C)(C)c7cc(N)ccc76)c(C)c5)CC4)cc3C(=O)OC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C52H50N6O5S/c1-28-22-29(6-16-37(28)48-41-20-10-33(55)26-46(41)64(4,5)47-27-36(56-2)15-21-42(47)48)50(59)57-34-11-13-35(14-12-34)58-51(60)30-7-17-38(43(23-30)52(61)62-3)49-39-18-8-31(53)24-44(39)63-45-25-32(54)9-19-40(45)49/h6-10,15-27,34-35,53H,11-14,54-55H2,1-5H3,(H,57,59)(H,58,60)/b53-31-,56-36+
InChIKeySQYWDQAMSUFVHW-GUDPOLRVSA-N
XLogP9.18
TPSA185.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 59.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The IUPAC name of methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate (CID 138545625) is methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate.
What is the SMILES notation for methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The canonical SMILES for methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate is [H]/N=c1/ccc2c(-c3ccc(C(=O)NC4CCC(NC(=O)c5ccc(C6=C7C=C/C(=N\C)C=C7S(C)(C)c7cc(N)ccc76)c(C)c5)CC4)cc3C(=O)OC)c3ccc(N)cc3oc-2c1.
What is the InChIKey of methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The InChIKey is SQYWDQAMSUFVHW-GUDPOLRVSA-N. The full InChI is InChI=1S/C52H50N6O5S/c1-28-22-29(6-16-37(28)48-41-20-10-33(55)26-46(41)64(4,5)47-27-36(56-2)15-21-42(47)48)50(59)57-34-11-13-35(14-12-34)58-51(60)30-7-17-38(43(23-30)52(61)62-3)49-39-18-8-31(53)24-44(39)63-45-25-32(54)9-19-40(45)49/h6-10,15-27,34-35,53H,11-14,54-55H2,1-5H3,(H,57,59)(H,58,60)/b53-31-,56-36+.
What are the key properties of methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate?
methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate has a molecular weight of 871.08 g/mol, XLogP of 9.18, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[4-(3-amino-10,10-dimethyl-6-methyliminothioxanthen-9-yl)-3-methylbenzoyl]amino]cyclohexyl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoate is sourced from PubChem (CID 138545625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).