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

C34H38N6O5S — CID 174210241

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

(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 174210241) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174210241
• Molecular Formula: C34H38N6O5S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• IUPAC Name: (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)[C@@H]1CC(COCCCCN)CN1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C34H38N6O5S/c1-21(26-15-24-17-36-12-10-25(24)39-26)38-34(43)27-14-22(20-44-13-5-4-11-35)19-40(27)32(41)18-37-33(42)23-8-9-31-29(16-23)45-28-6-2-3-7-30(28)46-31/h2-3,6-10,12,15-17,21-22,27,39H,4-5,11,13-14,18-20,35H2,1H3,(H,37,42)(H,38,43)/t21?,22?,27-/m0/s1
• InChIKey: HYHAFGMLVXGVGC-SRDVKXRDSA-N
• XLogP: 4.40
• TPSA: 151.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 174210241) is (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is HYHAFGMLVXGVGC-SRDVKXRDSA-N. The full InChI is InChI=1S/C34H38N6O5S/c1-21(26-15-24-17-36-12-10-25(24)39-26)38-34(43)27-14-22(20-44-13-5-4-11-35)19-40(27)32(41)18-37-33(42)23-8-9-31-29(16-23)45-28-6-2-3-7-30(28)46-31/h2-3,6-10,12,15-17,21-22,27,39H,4-5,11,13-14,18-20,35H2,1H3,(H,37,42)(H,38,43)/t21?,22?,27-/m0/s1.

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

(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 642.78 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174210241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).