methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate

C32H35N5O5S — CID 170592162

IUPACmethyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate
SMILESCCCCc1nc(C)c(CC(=O)OC)c(=O)n1Cc1cn(-c2ccccc2SN(O)c2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H35N5O5S/c1-6-7-16-29-33-21(3)25(17-30(38)41-5)32(39)36(29)19-23-18-35(26-13-9-8-12-24(23)26)27-14-10-11-15-28(27)43-37(40)31-20(2)22(4)42-34-31/h8-15,18,40H,6-7,16-17,19H2,1-5H3
InChIKeyDUDBZYHHXPIOAM-UHFFFAOYSA-N
MW601.73 g/mol
LogP6.11
Rot. Bonds11

About methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate

methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate (PubChem CID 170592162) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate
PubChem CID170592162
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC Namemethyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate
SMILESCCCCc1nc(C)c(CC(=O)OC)c(=O)n1Cc1cn(-c2ccccc2SN(O)c2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H35N5O5S/c1-6-7-16-29-33-21(3)25(17-30(38)41-5)32(39)36(29)19-23-18-35(26-13-9-8-12-24(23)26)27-14-10-11-15-28(27)43-37(40)31-20(2)22(4)42-34-31/h8-15,18,40H,6-7,16-17,19H2,1-5H3
InChIKeyDUDBZYHHXPIOAM-UHFFFAOYSA-N
XLogP6.11
TPSA115.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate with MolForge

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Related Compounds

2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one
CID 170592094
2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid
CID 170417854
2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353621
2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170417550
2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170417416
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762
methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate
CID 170592275
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
CID 110432495
cyclohexyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 142534021
2-[4-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-methyl-1-benzofuran-7-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide;molecular hydrogen
CID 170592124
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate (CID 170592162) is methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate is CCCCc1nc(C)c(CC(=O)OC)c(=O)n1Cc1cn(-c2ccccc2SN(O)c2noc(C)c2C)c2ccccc12.
What is the InChIKey of methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate?
The InChIKey is DUDBZYHHXPIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-6-7-16-29-33-21(3)25(17-30(38)41-5)32(39)36(29)19-23-18-35(26-13-9-8-12-24(23)26)27-14-10-11-15-28(27)43-37(40)31-20(2)22(4)42-34-31/h8-15,18,40H,6-7,16-17,19H2,1-5H3.
What are the key properties of methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate?
methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate has a molecular weight of 601.73 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate is sourced from PubChem (CID 170592162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).