4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate

C35H38N6O7S — CID 174209754

About 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate

4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate (PubChem CID 174209754) has the molecular formula C35H38N6O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate.

Molecular Properties

• Compound Name: 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate
• PubChem CID: 174209754
• Molecular Formula: C35H38N6O7S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.25
• IUPAC Name: 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate
• SMILES: CC(NC(=O)[C@@H]1CC(COCCCCOC(N)=O)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C35H38N6O7S/c1-21(26-15-24-17-37-11-10-25(24)40-26)39-34(44)27-14-22(20-46-12-4-5-13-47-35(36)45)19-41(27)32(42)18-38-33(43)23-8-9-31-29(16-23)48-28-6-2-3-7-30(28)49-31/h2-3,6-11,15-17,21-22,27,40H,4-5,12-14,18-20H2,1H3,(H2,36,45)(H,38,43)(H,39,44)/t21?,22?,27-/m0/s1
• InChIKey: XZUZGAMWJPVEIX-SRDVKXRDSA-N
• XLogP: 4.54
• TPSA: 177.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate?

The IUPAC name of 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate (CID 174209754) is 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate.

What is the SMILES notation for 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate?

The canonical SMILES for 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate is CC(NC(=O)[C@@H]1CC(COCCCCOC(N)=O)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1.

What is the InChIKey of 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate?

The InChIKey is XZUZGAMWJPVEIX-SRDVKXRDSA-N. The full InChI is InChI=1S/C35H38N6O7S/c1-21(26-15-24-17-37-11-10-25(24)40-26)39-34(44)27-14-22(20-46-12-4-5-13-47-35(36)45)19-41(27)32(42)18-38-33(43)23-8-9-31-29(16-23)48-28-6-2-3-7-30(28)49-31/h2-3,6-11,15-17,21-22,27,40H,4-5,12-14,18-20H2,1H3,(H2,36,45)(H,38,43)(H,39,44)/t21?,22?,27-/m0/s1.

What are the key properties of 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate?

4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate has a molecular weight of 686.79 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate is sourced from PubChem (CID 174209754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).