tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

C27H35N3O6S — CID 139697014

IUPACtert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](C3=C[C@@H]4CC[C@@H]3C4)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O6S/c1-27(2,3)36-25(33)21-15-37-24(20-12-17-8-9-18(20)10-17)30(21)22(31)14-28-26(34)29-19-7-5-6-16(11-19)13-23(32)35-4/h5-7,11-12,17-18,21,24H,8-10,13-15H2,1-4H3,(H2,28,29,34)/t17-,18-,21+,24-/m1/s1
InChIKeyRIXOXHISSILCFT-WXFMPLRXSA-N
MW529.66 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 139697014) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
PubChem CID139697014
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Nametert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](C3=C[C@@H]4CC[C@@H]3C4)SC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O6S/c1-27(2,3)36-25(33)21-15-37-24(20-12-17-8-9-18(20)10-17)30(21)22(31)14-28-26(34)29-19-7-5-6-16(11-19)13-23(32)35-4/h5-7,11-12,17-18,21,24H,8-10,13-15H2,1-4H3,(H2,28,29,34)/t17-,18-,21+,24-/m1/s1
InChIKeyRIXOXHISSILCFT-WXFMPLRXSA-N
XLogP3.49
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 86750542
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19046180
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 131719909
2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 54052487
tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139824366
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
2-[3-[[(2R)-1-[(2R,4R)-2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]carbamoylamino]phenyl]acetic acid
CID 67713191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 139697014) is tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is COC(=O)Cc1cccc(NC(=O)NCC(=O)N2[C@@H](C3=C[C@@H]4CC[C@@H]3C4)SC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is RIXOXHISSILCFT-WXFMPLRXSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-27(2,3)36-25(33)21-15-37-24(20-12-17-8-9-18(20)10-17)30(21)22(31)14-28-26(34)29-19-7-5-6-16(11-19)13-23(32)35-4/h5-7,11-12,17-18,21,24H,8-10,13-15H2,1-4H3,(H2,28,29,34)/t17-,18-,21+,24-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?
tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(1R,4R)-2-bicyclo[2.2.1]hept-2-enyl]-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 139697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).