3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen

C33H37N5O6S — CID 142862082

IUPAC3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCCCOC(=O)/N=C1\SC(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC3=CC4CC4C=C3)cc2)C(=O)N1Cc1cccnc1.[H][H]
InChIInChI=1S/C33H35N5O6S.H2/c1-2-15-43-32(41)36-31-38(19-22-5-3-13-34-18-22)30(40)28(45-31)23-9-11-26(12-10-23)35-29(39)27-6-4-14-37(27)33(42)44-20-21-7-8-24-17-25(24)16-21;/h3,5,7-13,16,18,24-25,27-28H,2,4,6,14-15,17,19-20H2,1H3,(H,35,39);1H/b36-31-;/t24?,25?,27-,28?;/m0./s1
InChIKeyIWPXPUDLDMTCDL-LOFOTGLQSA-N
MW631.76 g/mol
LogP5.72
Rot. Bonds9

About 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen

3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 142862082) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID142862082
Molecular FormulaC33H37N5O6S
Molecular Weight631.76 g/mol
Exact Mass631.25
IUPAC Name3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCCCOC(=O)/N=C1\SC(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC3=CC4CC4C=C3)cc2)C(=O)N1Cc1cccnc1.[H][H]
InChIInChI=1S/C33H35N5O6S.H2/c1-2-15-43-32(41)36-31-38(19-22-5-3-13-34-18-22)30(40)28(45-31)23-9-11-26(12-10-23)35-29(39)27-6-4-14-37(27)33(42)44-20-21-7-8-24-17-25(24)16-21;/h3,5,7-13,16,18,24-25,27-28H,2,4,6,14-15,17,19-20H2,1H3,(H,35,39);1H/b36-31-;/t24?,25?,27-,28?;/m0./s1
InChIKeyIWPXPUDLDMTCDL-LOFOTGLQSA-N
XLogP5.72
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen (CID 142862082) is 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen is CCCOC(=O)/N=C1\SC(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCC3=CC4CC4C=C3)cc2)C(=O)N1Cc1cccnc1.[H][H].
What is the InChIKey of 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is IWPXPUDLDMTCDL-LOFOTGLQSA-N. The full InChI is InChI=1S/C33H35N5O6S.H2/c1-2-15-43-32(41)36-31-38(19-22-5-3-13-34-18-22)30(40)28(45-31)23-9-11-26(12-10-23)35-29(39)27-6-4-14-37(27)33(42)44-20-21-7-8-24-17-25(24)16-21;/h3,5,7-13,16,18,24-25,27-28H,2,4,6,14-15,17,19-20H2,1H3,(H,35,39);1H/b36-31-;/t24?,25?,27-,28?;/m0./s1.
What are the key properties of 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen?
3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 631.76 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.1.0]hepta-2,4-dienylmethyl (2S)-2-[[4-[(2Z)-4-oxo-2-propoxycarbonylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 142862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).