1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C28H25N5O4S — CID 174209206

About 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 174209206) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 174209206
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCC(=O)N1CCCC1C(=O)NCc1cc2cnccc2[nH]1)c1ccc2c(c1)Oc1ccccc1S2
• InChI: InChI=1S/C28H25N5O4S/c34-26(16-31-27(35)17-7-8-25-23(13-17)37-22-5-1-2-6-24(22)38-25)33-11-3-4-21(33)28(36)30-15-19-12-18-14-29-10-9-20(18)32-19/h1-2,5-10,12-14,21,32H,3-4,11,15-16H2,(H,30,36)(H,31,35)
• InChIKey: BLOFTIILOILMLI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 174209206) is 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCC(=O)N1CCCC1C(=O)NCc1cc2cnccc2[nH]1)c1ccc2c(c1)Oc1ccccc1S2.

What is the InChIKey of 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is BLOFTIILOILMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c34-26(16-31-27(35)17-7-8-25-23(13-17)37-22-5-1-2-6-24(22)38-25)33-11-3-4-21(33)28(36)30-15-19-12-18-14-29-10-9-20(18)32-19/h1-2,5-10,12-14,21,32H,3-4,11,15-16H2,(H,30,36)(H,31,35).

What are the key properties of 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174209206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).