(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C28H36N6O3 — CID 24965057

About (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 24965057) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 24965057
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(N)cc3)c2n1)C1CCOCC1
• InChI: InChI=1S/C28H36N6O3/c1-18(30-2)27(35)32-25(20-11-15-37-16-12-20)28(36)34-14-4-6-24(34)23-17-33-13-3-5-22(26(33)31-23)19-7-9-21(29)10-8-19/h3,5,7-10,13,17-18,20,24-25,30H,4,6,11-12,14-16,29H2,1-2H3,(H,32,35)/t18-,24-,25-/m0/s1
• InChIKey: DDICIZJNGLGIFH-WDNCENIBSA-N
• XLogP: 2.77
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 24965057) is (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(N)cc3)c2n1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is DDICIZJNGLGIFH-WDNCENIBSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-18(30-2)27(35)32-25(20-11-15-37-16-12-20)28(36)34-14-4-6-24(34)23-17-33-13-3-5-22(26(33)31-23)19-7-9-21(29)10-8-19/h3,5,7-10,13,17-18,20,24-25,30H,4,6,11-12,14-16,29H2,1-2H3,(H,32,35)/t18-,24-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 504.64 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 24965057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).