(2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide

C32H30N8O4S — CID 170962785

About (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 170962785) has the molecular formula C32H30N8O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 170962785
• Molecular Formula: C32H30N8O4S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.21
• IUPAC Name: (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1C[C@@H](Cn2ccnn2)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C32H30N8O4S/c1-19(24-13-22-15-33-9-8-23(22)37-24)36-32(43)25-12-20(17-39-11-10-35-38-39)18-40(25)30(41)16-34-31(42)21-6-7-29-27(14-21)44-26-4-2-3-5-28(26)45-29/h2-11,13-15,19-20,25,37H,12,16-18H2,1H3,(H,34,42)(H,36,43)/t19-,20+,25+/m1/s1
• InChIKey: PLDUSKHUAYBKQA-RNHFSVANSA-N
• XLogP: 3.94
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide (CID 170962785) is (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@@H](Cn2ccnn2)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1.

What is the InChIKey of (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is PLDUSKHUAYBKQA-RNHFSVANSA-N. The full InChI is InChI=1S/C32H30N8O4S/c1-19(24-13-22-15-33-9-8-23(22)37-24)36-32(43)25-12-20(17-39-11-10-35-38-39)18-40(25)30(41)16-34-31(42)21-6-7-29-27(14-21)44-26-4-2-3-5-28(26)45-29/h2-11,13-15,19-20,25,37H,12,16-18H2,1H3,(H,34,42)(H,36,43)/t19-,20+,25+/m1/s1.

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

(2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).