methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C26H31N3O7S — CID 139497339

IUPACmethyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C26H31N3O7S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7/h8-13,20H,14H2,1-7H3,(H,28,33)
InChIKeyPFIAFWKRPBBRMX-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.56
Rot. Bonds7

About methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497339) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497339
Molecular FormulaC26H31N3O7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Namemethyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C26H31N3O7S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7/h8-13,20H,14H2,1-7H3,(H,28,33)
InChIKeyPFIAFWKRPBBRMX-UHFFFAOYSA-N
XLogP4.56
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497339) is methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PFIAFWKRPBBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7/h8-13,20H,14H2,1-7H3,(H,28,33).
What are the key properties of methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).