tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H29N3O6S — CID 139497389

IUPACtert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(O)c1csc(C(=O)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C24H29N3O6S/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/h7-13,18,22,30H,1-6H3,(H,26,31)/t18-,22?/m0/s1
InChIKeyWKGMAOCATWXRLN-HXBUSHRASA-N
MW487.58 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139497389) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139497389
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nametert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(O)c1csc(C(=O)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
InChIInChI=1S/C24H29N3O6S/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/h7-13,18,22,30H,1-6H3,(H,26,31)/t18-,22?/m0/s1
InChIKeyWKGMAOCATWXRLN-HXBUSHRASA-N
XLogP4.16
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139497389) is tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate 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 tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WKGMAOCATWXRLN-HXBUSHRASA-N. The full InChI is InChI=1S/C24H29N3O6S/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/h7-13,18,22,30H,1-6H3,(H,26,31)/t18-,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[4-[hydroxy(methoxy)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139497389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).