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

C24H27N3O6S — CID 139570451

IUPACmethyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C24H27N3O6S/c1-13(2)18(26-23(31)33-24(3,4)5)21(29)27-11-15(14-9-7-8-10-17(14)27)19(28)20-25-16(12-34-20)22(30)32-6/h7-13,18H,1-6H3,(H,26,31)/t18-/m0/s1
InChIKeyIDEMAFKGLUFDML-SFHVURJKSA-N
MW485.56 g/mol
LogP4.30
Rot. Bonds6

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

methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139570451) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139570451
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C24H27N3O6S/c1-13(2)18(26-23(31)33-24(3,4)5)21(29)27-11-15(14-9-7-8-10-17(14)27)19(28)20-25-16(12-34-20)22(30)32-6/h7-13,18H,1-6H3,(H,26,31)/t18-/m0/s1
InChIKeyIDEMAFKGLUFDML-SFHVURJKSA-N
XLogP4.30
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139570451) is methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IDEMAFKGLUFDML-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-13(2)18(26-23(31)33-24(3,4)5)21(29)27-11-15(14-9-7-8-10-17(14)27)19(28)20-25-16(12-34-20)22(30)32-6/h7-13,18H,1-6H3,(H,26,31)/t18-/m0/s1.
What are the key properties of methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139570451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).