benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)

C67H69N15O9S2 — CID 172942347

About benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)

benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide) (PubChem CID 172942347) has the molecular formula C67H69N15O9S2 and a molecular weight of 1292.52 g/mol. Its IUPAC name is benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide).

Molecular Properties

• Compound Name: benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)
• PubChem CID: 172942347
• Molecular Formula: C67H69N15O9S2
• Molecular Weight: 1292.52 g/mol
• Exact Mass: 1291.48
• IUPAC Name: benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)
• SMILES: C.Cc1cnc(N[C@H]2CC[C@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(-c2ccccc2)c2nc(/C(N)=N/O)ccc12.O=S=O.O=S=O.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)cn(-c3ccccc3)c2n1
• InChI: InChI=1S/C33H34N8O3.C33H31N7O2.CH4.2O2S/c1-21-17-35-32(36-24-14-13-22(2)40(18-24)33(42)44-20-23-9-5-3-6-10-23)38-29(21)27-19-41(25-11-7-4-8-12-25)31-26(27)15-16-28(37-31)30(34)39-43;1-22-18-35-32(36-25-15-14-23(2)39(19-25)33(41)42-21-24-10-6-4-7-11-24)38-30(22)28-20-40(26-12-8-5-9-13-26)31-27(28)16-17-29(34-3)37-31;;2*1-3-2/h3-12,15-17,19,22,24,43H,13-14,18,20H2,1-2H3,(H2,34,39)(H,35,36,38);4-13,16-18,20,23,25H,14-15,19,21H2,1-2H3,(H,35,36,38);1H4;;/t22-,24-;23-,25-;;;/m00.../s1
• InChIKey: VRYLMRFUODIDTJ-WLTICZRWSA-N
• XLogP: 11.73
• TPSA: 301.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.52
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)?

The IUPAC name of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide) (CID 172942347) is benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide).

What is the SMILES notation for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)?

The canonical SMILES for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide) is C.Cc1cnc(N[C@H]2CC[C@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(-c2ccccc2)c2nc(/C(N)=N/O)ccc12.O=S=O.O=S=O.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C)cn(-c3ccccc3)c2n1.

What is the InChIKey of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)?

The InChIKey is VRYLMRFUODIDTJ-WLTICZRWSA-N. The full InChI is InChI=1S/C33H34N8O3.C33H31N7O2.CH4.2O2S/c1-21-17-35-32(36-24-14-13-22(2)40(18-24)33(42)44-20-23-9-5-3-6-10-23)38-29(21)27-19-41(25-11-7-4-8-12-25)31-26(27)15-16-28(37-31)30(34)39-43;1-22-18-35-32(36-25-15-14-23(2)39(19-25)33(41)42-21-24-10-6-4-7-11-24)38-30(22)28-20-40(26-12-8-5-9-13-26)31-27(28)16-17-29(34-3)37-31;;2*1-3-2/h3-12,15-17,19,22,24,43H,13-14,18,20H2,1-2H3,(H2,34,39)(H,35,36,38);4-13,16-18,20,23,25H,14-15,19,21H2,1-2H3,(H,35,36,38);1H4;;/t22-,24-;23-,25-;;;/m00.../s1.

What are the key properties of benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide)?

benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide) has a molecular weight of 1292.52 g/mol, XLogP of 11.73, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5S)-5-[[4-[6-[(Z)-N'-hydroxycarbamimidoyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-5-[[4-(6-isocyano-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate;methane;bis(sulfur dioxide) is sourced from PubChem (CID 172942347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).