N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C28H30N6O2S — CID 169049434

About N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 169049434) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 169049434
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C28H30N6O2S/c1-19(30-20(2)35)22-7-9-23(10-8-22)34-16-4-5-25(34)24-18-37-28(31-24)32-27(36)26-6-3-15-33(26)17-21-11-13-29-14-12-21/h3,6-15,18-19,25H,4-5,16-17H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,25+/m0/s1
• InChIKey: LDXPUYVYMYFNDH-UQBPGWFLSA-N
• XLogP: 5.18
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 169049434) is N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(=O)N[C@@H](C)c1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

What is the InChIKey of N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is LDXPUYVYMYFNDH-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-19(30-20(2)35)22-7-9-23(10-8-22)34-16-4-5-25(34)24-18-37-28(31-24)32-27(36)26-6-3-15-33(26)17-21-11-13-29-14-12-21/h3,6-15,18-19,25H,4-5,16-17H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,25+/m0/s1.

What are the key properties of N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-[(1S)-1-acetamidoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 169049434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).