(1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C34H34N6O4S — CID 172528694

About (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

(1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528694) has the molecular formula C34H34N6O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528694
• Molecular Formula: C34H34N6O4S
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.24
• IUPAC Name: (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CC(C)n1ccnc1COC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccccc2)cc2ccccc12
• InChI: InChI=1S/C34H34N6O4S/c1-23(2)39-15-14-36-32(39)21-44-34(41)31-18-26-12-13-28(19-35)37-33(26)40(31)20-27-17-29(16-25-10-6-7-11-30(25)27)38-45(42,43)22-24-8-4-3-5-9-24/h3-18,23,38H,19-22,35H2,1-2H3
• InChIKey: UKVVRHGOMKGLIL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528694) is (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)n1ccnc1COC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccccc2)cc2ccccc12.

What is the InChIKey of (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UKVVRHGOMKGLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4S/c1-23(2)39-15-14-36-32(39)21-44-34(41)31-18-26-12-13-28(19-35)37-33(26)40(31)20-27-17-29(16-25-10-6-7-11-30(25)27)38-45(42,43)22-24-8-4-3-5-9-24/h3-18,23,38H,19-22,35H2,1-2H3.

What are the key properties of (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

(1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 622.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).