(2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C28H35N5O4 — CID 170962788

About (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170962788) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170962788
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)CNC(=O)CCCOc1ccccc1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C28H35N5O4/c1-19(23-14-20-16-29-12-11-22(20)32-23)31-27(36)24-15-28(2,3)18-33(24)26(35)17-30-25(34)10-7-13-37-21-8-5-4-6-9-21/h4-6,8-9,11-12,14,16,19,24,32H,7,10,13,15,17-18H2,1-3H3,(H,30,34)(H,31,36)/t19-,24-/m0/s1
• InChIKey: YIWWFASKCGSOER-CYFREDJKSA-N
• XLogP: 3.34
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 170962788) is (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)CNC(=O)CCCOc1ccccc1)c1cc2cnccc2[nH]1.

What is the InChIKey of (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YIWWFASKCGSOER-CYFREDJKSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19(23-14-20-16-29-12-11-22(20)32-23)31-27(36)24-15-28(2,3)18-33(24)26(35)17-30-25(34)10-7-13-37-21-8-5-4-6-9-21/h4-6,8-9,11-12,14,16,19,24,32H,7,10,13,15,17-18H2,1-3H3,(H,30,34)(H,31,36)/t19-,24-/m0/s1.

What are the key properties of (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

(2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-dimethyl-1-[2-(4-phenoxybutanoylamino)acetyl]-N-[(1S)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).