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

C25H29N3O7S — CID 139570439

IUPACmethyl 2-[1-[[3-methyl-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)c3ccccc23)n1
InChIInChI=1S/C25H29N3O7S/c1-14(2)19(27-24(32)35-25(3,4)5)23(31)34-13-28-11-16(15-9-7-8-10-18(15)28)20(29)21-26-17(12-36-21)22(30)33-6/h7-12,14,19H,13H2,1-6H3,(H,27,32)
InChIKeyASJANEQRSWDEIA-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.17
Rot. Bonds8

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

methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139570439) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139570439
Molecular FormulaC25H29N3O7S
Molecular Weight515.59 g/mol
Exact Mass515.17
IUPAC Namemethyl 2-[1-[[3-methyl-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)c3ccccc23)n1
InChIInChI=1S/C25H29N3O7S/c1-14(2)19(27-24(32)35-25(3,4)5)23(31)34-13-28-11-16(15-9-7-8-10-18(15)28)20(29)21-26-17(12-36-21)22(30)33-6/h7-12,14,19H,13H2,1-6H3,(H,27,32)
InChIKeyASJANEQRSWDEIA-UHFFFAOYSA-N
XLogP4.17
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.17
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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139570439) is methyl 2-[1-[[3-methyl-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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[3-methyl-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)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ASJANEQRSWDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-14(2)19(27-24(32)35-25(3,4)5)23(31)34-13-28-11-16(15-9-7-8-10-18(15)28)20(29)21-26-17(12-36-21)22(30)33-6/h7-12,14,19H,13H2,1-6H3,(H,27,32).
What are the key properties of methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139570439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).