tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C33H50N2O5S2 — CID 10722532

IUPACtert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H](/C=C/[C@@H](/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C33H50N2O5S2/c1-23(2)25(17-18-27-22-42-33(6,7)35(27)31(38)40-32(3,4)5)15-16-26(21-24-13-11-10-12-14-24)29(36)34-28(19-20-41-9)30(37)39-8/h10-18,23,25-28H,19-22H2,1-9H3,(H,34,36)/b16-15+,18-17+/t25-,26-,27+,28-/m0/s1
InChIKeyFWIIYGLDNIMQPP-RCEYIXASSA-N
MW618.91 g/mol
LogP6.73
Rot. Bonds13

About tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 10722532) has the molecular formula C33H50N2O5S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID10722532
Molecular FormulaC33H50N2O5S2
Molecular Weight618.91 g/mol
Exact Mass618.32
IUPAC Nametert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H](/C=C/[C@@H](/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C33H50N2O5S2/c1-23(2)25(17-18-27-22-42-33(6,7)35(27)31(38)40-32(3,4)5)15-16-26(21-24-13-11-10-12-14-24)29(36)34-28(19-20-41-9)30(37)39-8/h10-18,23,25-28H,19-22H2,1-9H3,(H,34,36)/b16-15+,18-17+/t25-,26-,27+,28-/m0/s1
InChIKeyFWIIYGLDNIMQPP-RCEYIXASSA-N
XLogP6.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[(E)-3-[(2S,4R)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-1-yl]prop-1-enyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 10556320
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22846565
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 4837726
tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 10838861
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155552664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 10722532) is tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is COC(=O)[C@H](CCSC)NC(=O)[C@@H](/C=C/[C@@H](/C=C/[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C)C(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is FWIIYGLDNIMQPP-RCEYIXASSA-N. The full InChI is InChI=1S/C33H50N2O5S2/c1-23(2)25(17-18-27-22-42-33(6,7)35(27)31(38)40-32(3,4)5)15-16-26(21-24-13-11-10-12-14-24)29(36)34-28(19-20-41-9)30(37)39-8/h10-18,23,25-28H,19-22H2,1-9H3,(H,34,36)/b16-15+,18-17+/t25-,26-,27+,28-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 618.91 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1E,3S,4E,6R)-6-benzyl-7-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-7-oxo-3-propan-2-ylhepta-1,4-dienyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10722532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).