tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate

C31H43N7O6S2 — CID 137452680

IUPACtert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H43N7O6S2/c1-18(33-29(43)44-30(2,3)4)8-9-22(39)25-19(31(10-11-31)36-27(25)42)14-24(40)38(7)15-23-34-21(17-45-23)28-35-20(16-46-28)26(41)32-12-13-37(5)6/h16-18H,8-15H2,1-7H3,(H,32,41)(H,33,43)(H,36,42)/t18-/m0/s1
InChIKeyLLGXFHIYINFKAC-SFHVURJKSA-N
MW673.86 g/mol
LogP3.13
Rot. Bonds14

About tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate (PubChem CID 137452680) has the molecular formula C31H43N7O6S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate
PubChem CID137452680
Molecular FormulaC31H43N7O6S2
Molecular Weight673.86 g/mol
Exact Mass673.27
IUPAC Nametert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H43N7O6S2/c1-18(33-29(43)44-30(2,3)4)8-9-22(39)25-19(31(10-11-31)36-27(25)42)14-24(40)38(7)15-23-34-21(17-45-23)28-35-20(16-46-28)26(41)32-12-13-37(5)6/h16-18H,8-15H2,1-7H3,(H,32,41)(H,33,43)(H,36,42)/t18-/m0/s1
InChIKeyLLGXFHIYINFKAC-SFHVURJKSA-N
XLogP3.13
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate (CID 137452680) is tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate is C[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate?
The InChIKey is LLGXFHIYINFKAC-SFHVURJKSA-N. The full InChI is InChI=1S/C31H43N7O6S2/c1-18(33-29(43)44-30(2,3)4)8-9-22(39)25-19(31(10-11-31)36-27(25)42)14-24(40)38(7)15-23-34-21(17-45-23)28-35-20(16-46-28)26(41)32-12-13-37(5)6/h16-18H,8-15H2,1-7H3,(H,32,41)(H,33,43)(H,36,42)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate has a molecular weight of 673.86 g/mol, XLogP of 3.13, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[7-[2-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl-methylamino]-2-oxoethyl]-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 137452680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).