benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H31N5O6S — CID 58806469

About benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58806469) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 58806469
• Molecular Formula: C31H31N5O6S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.20
• IUPAC Name: benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)/N=C1\SC(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)C(=O)N1Cc1ccccn1
• InChI: InChI=1S/C31H31N5O6S/c1-2-41-30(39)34-29-36(19-24-11-6-7-17-32-24)28(38)26(43-29)22-13-15-23(16-14-22)33-27(37)25-12-8-18-35(25)31(40)42-20-21-9-4-3-5-10-21/h3-7,9-11,13-17,25-26H,2,8,12,18-20H2,1H3,(H,33,37)/b34-29-/t25-,26?/m0/s1
• InChIKey: WIWXKZMGGHVOCK-ZXKPVPRBSA-N
• XLogP: 5.15
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58806469) is benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)/N=C1\SC(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)C(=O)N1Cc1ccccn1.

What is the InChIKey of benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is WIWXKZMGGHVOCK-ZXKPVPRBSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-2-41-30(39)34-29-36(19-24-11-6-7-17-32-24)28(38)26(43-29)22-13-15-23(16-14-22)33-27(37)25-12-8-18-35(25)31(40)42-20-21-9-4-3-5-10-21/h3-7,9-11,13-17,25-26H,2,8,12,18-20H2,1H3,(H,33,37)/b34-29-/t25-,26?/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 601.69 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[(2Z)-2-ethoxycarbonylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58806469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).