ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

C31H44N6O6S3 — CID 72793813

IUPACethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1
InChIInChI=1S/C31H44N6O6S3/c1-11-42-29(40)20-14-46-27(34-20)22(16(4)5)36-24(38)18-12-44-26(32-18)21(15(2)3)35-25(39)19-13-45-28(33-19)23(17(6)7)37-30(41)43-31(8,9)10/h12-17,21-23H,11H2,1-10H3,(H,35,39)(H,36,38)(H,37,41)/t21-,22-,23-/m0/s1
InChIKeyCHRNOULDYAIFGT-VABKMULXSA-N
MW692.93 g/mol
LogP6.71
Rot. Bonds13

About ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 72793813) has the molecular formula C31H44N6O6S3 and a molecular weight of 692.93 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
PubChem CID72793813
Molecular FormulaC31H44N6O6S3
Molecular Weight692.93 g/mol
Exact Mass692.25
IUPAC Nameethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1
InChIInChI=1S/C31H44N6O6S3/c1-11-42-29(40)20-14-46-27(34-20)22(16(4)5)36-24(38)18-12-44-26(32-18)21(15(2)3)35-25(39)19-13-45-28(33-19)23(17(6)7)37-30(41)43-31(8,9)10/h12-17,21-23H,11H2,1-10H3,(H,35,39)(H,36,38)(H,37,41)/t21-,22-,23-/m0/s1
InChIKeyCHRNOULDYAIFGT-VABKMULXSA-N
XLogP6.71
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (CID 72793813) is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1.
What is the InChIKey of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CHRNOULDYAIFGT-VABKMULXSA-N. The full InChI is InChI=1S/C31H44N6O6S3/c1-11-42-29(40)20-14-46-27(34-20)22(16(4)5)36-24(38)18-12-44-26(32-18)21(15(2)3)35-25(39)19-13-45-28(33-19)23(17(6)7)37-30(41)43-31(8,9)10/h12-17,21-23H,11H2,1-10H3,(H,35,39)(H,36,38)(H,37,41)/t21-,22-,23-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 692.93 g/mol, XLogP of 6.71, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 72793813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).