3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C33H38ClN3O7S2 — CID 173380799

IUPAC3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(=O)OCCCc1cc(-c2ccc(Cl)cc2)oc1C=C1SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C33H38ClN3O7S2/c1-33(2,3)44-31(41)36-23(16-28(35)38)30(40)42-12-4-5-21-15-25(19-8-10-22(34)11-9-19)43-26(21)17-27-29(39)37(32(45)46-27)24-14-18-6-7-20(24)13-18/h8-11,15,17-18,20,23-24H,4-7,12-14,16H2,1-3H3,(H2,35,38)(H,36,41)
InChIKeyKYKYATKMMRLHJI-UHFFFAOYSA-N
MW688.27 g/mol
LogP6.23
Rot. Bonds11

About 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 173380799) has the molecular formula C33H38ClN3O7S2 and a molecular weight of 688.27 g/mol. Its IUPAC name is 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID173380799
Molecular FormulaC33H38ClN3O7S2
Molecular Weight688.27 g/mol
Exact Mass687.18
IUPAC Name3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(=O)OCCCc1cc(-c2ccc(Cl)cc2)oc1C=C1SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C33H38ClN3O7S2/c1-33(2,3)44-31(41)36-23(16-28(35)38)30(40)42-12-4-5-21-15-25(19-8-10-22(34)11-9-19)43-26(21)17-27-29(39)37(32(45)46-27)24-14-18-6-7-20(24)13-18/h8-11,15,17-18,20,23-24H,4-7,12-14,16H2,1-3H3,(H2,35,38)(H,36,41)
InChIKeyKYKYATKMMRLHJI-UHFFFAOYSA-N
XLogP6.23
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 173380799) is 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)OCCCc1cc(-c2ccc(Cl)cc2)oc1C=C1SC(=S)N(C2CC3CCC2C3)C1=O.
What is the InChIKey of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is KYKYATKMMRLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O7S2/c1-33(2,3)44-31(41)36-23(16-28(35)38)30(40)42-12-4-5-21-15-25(19-8-10-22(34)11-9-19)43-26(21)17-27-29(39)37(32(45)46-27)24-14-18-6-7-20(24)13-18/h8-11,15,17-18,20,23-24H,4-7,12-14,16H2,1-3H3,(H2,35,38)(H,36,41).
What are the key properties of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 688.27 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 173380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).