[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate

C40H57N5O8S — CID 11125669

IUPAC[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN1CCOCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C40H57N5O8S/c1-27-12-11-13-28(2)34(27)52-25-32(47)42-30(24-29-14-9-8-10-15-29)35(38(50)45-26-54-40(6,7)36(45)37(49)43-39(3,4)5)53-33(48)17-16-31(46)41-18-19-44-20-22-51-23-21-44/h8-15,30,35-36H,16-26H2,1-7H3,(H,41,46)(H,42,47)(H,43,49)/t30-,35-,36+/m0/s1
InChIKeyHHNQRPKXWLVPMX-BHQPUTRGSA-N
MW767.99 g/mol
LogP3.14
Rot. Bonds16

About [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate

[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate (PubChem CID 11125669) has the molecular formula C40H57N5O8S and a molecular weight of 767.99 g/mol. Its IUPAC name is [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
PubChem CID11125669
Molecular FormulaC40H57N5O8S
Molecular Weight767.99 g/mol
Exact Mass767.39
IUPAC Name[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN1CCOCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C40H57N5O8S/c1-27-12-11-13-28(2)34(27)52-25-32(47)42-30(24-29-14-9-8-10-15-29)35(38(50)45-26-54-40(6,7)36(45)37(49)43-39(3,4)5)53-33(48)17-16-31(46)41-18-19-44-20-22-51-23-21-44/h8-15,30,35-36H,16-26H2,1-7H3,(H,41,46)(H,42,47)(H,43,49)/t30-,35-,36+/m0/s1
InChIKeyHHNQRPKXWLVPMX-BHQPUTRGSA-N
XLogP3.14
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.99
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The IUPAC name of [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate (CID 11125669) is [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The canonical SMILES for [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCCN1CCOCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
The InChIKey is HHNQRPKXWLVPMX-BHQPUTRGSA-N. The full InChI is InChI=1S/C40H57N5O8S/c1-27-12-11-13-28(2)34(27)52-25-32(47)42-30(24-29-14-9-8-10-15-29)35(38(50)45-26-54-40(6,7)36(45)37(49)43-39(3,4)5)53-33(48)17-16-31(46)41-18-19-44-20-22-51-23-21-44/h8-15,30,35-36H,16-26H2,1-7H3,(H,41,46)(H,42,47)(H,43,49)/t30-,35-,36+/m0/s1.
What are the key properties of [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate?
[(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate has a molecular weight of 767.99 g/mol, XLogP of 3.14, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1-oxo-4-phenylbutan-2-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate is sourced from PubChem (CID 11125669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).