[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H31N3O6S — CID 139497327

IUPAC[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOCc1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C25H31N3O6S/c1-15(2)20(27-24(31)34-25(3,4)5)23(30)33-14-28-11-18(17-9-7-8-10-19(17)28)21(29)22-26-16(12-32-6)13-35-22/h7-11,13,15,20H,12,14H2,1-6H3,(H,27,31)
InChIKeyMZMLGGMSJHBEJP-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.53
Rot. Bonds9

About [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 139497327) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID139497327
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOCc1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C25H31N3O6S/c1-15(2)20(27-24(31)34-25(3,4)5)23(30)33-14-28-11-18(17-9-7-8-10-19(17)28)21(29)22-26-16(12-32-6)13-35-22/h7-11,13,15,20H,12,14H2,1-6H3,(H,27,31)
InChIKeyMZMLGGMSJHBEJP-UHFFFAOYSA-N
XLogP4.53
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 139497327) is [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COCc1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1.
What is the InChIKey of [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MZMLGGMSJHBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-15(2)20(27-24(31)34-25(3,4)5)23(30)33-14-28-11-18(17-9-7-8-10-19(17)28)21(29)22-26-16(12-32-6)13-35-22/h7-11,13,15,20H,12,14H2,1-6H3,(H,27,31).
What are the key properties of [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 501.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(methoxymethyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 139497327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).