(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

IUPAC(1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)n1ccnc1COC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccccc2)cc2ccccc12
InChIInChI=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
InChIKeyUKVVRHGOMKGLIL-UHFFFAOYSA-N
MW622.75 g/mol
LogP5.77
Rot. Bonds11

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 CID172528694
Molecular FormulaC34H34N6O4S
Molecular Weight622.75 g/mol
Exact Mass622.24
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
SMILESCC(C)n1ccnc1COC(=O)c1cc2ccc(CN)nc2n1Cc1cc(NS(=O)(=O)Cc2ccccc2)cc2ccccc12
InChIInChI=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
InChIKeyUKVVRHGOMKGLIL-UHFFFAOYSA-N
XLogP5.77
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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).