1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone

C49H60N23O2+ — CID 58853410

About 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone

1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone (PubChem CID 58853410) has the molecular formula C49H60N23O2+ and a molecular weight of 1003.18 g/mol. Its IUPAC name is 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone
• PubChem CID: 58853410
• Molecular Formula: C49H60N23O2+
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.53
• IUPAC Name: 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone
• SMILES: CC(=O)[C@@H]1CC[C@H](c2cc(Nn3cc(-c4cnn5c(N)cc([C@H]6CC[C@@H](CNn7cc(-c8cnn9c(N)cc([C@H]%10CC[C@@H](/C(C)=N/O)NC%10)nc89)c[n+]7C)NC6)nc45)cn3)n3ncc(-c4cnn(C)c4)c3n2)CN1
• InChI: InChI=1S/C49H59N23O2/c1-27(65-74)39-9-6-30(15-53-39)42-12-45(51)71-48(62-42)38(22-59-71)34-24-67(4)69(26-34)57-19-35-8-5-29(14-52-35)41-11-44(50)70-47(61-41)37(20-58-70)33-18-56-68(25-33)64-46-13-43(31-7-10-40(28(2)73)54-16-31)63-49-36(21-60-72(46)49)32-17-55-66(3)23-32/h11-13,17-18,20-26,29-31,35,39-40,52-54,57H,5-10,14-16,19H2,1-4H3,(H5-,50,51,58,59,60,61,62,63,64,74)/p+1/b65-27+/t29-,30-,31-,35-,39-,40-/m0/s1
• InChIKey: UHFMXSYXGZWONZ-YHKFWMQDSA-O
• XLogP: 2.60
• TPSA: 296.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone?

The IUPAC name of 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone (CID 58853410) is 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone.

What is the SMILES notation for 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone?

The canonical SMILES for 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone is CC(=O)[C@@H]1CC[C@H](c2cc(Nn3cc(-c4cnn5c(N)cc([C@H]6CC[C@@H](CNn7cc(-c8cnn9c(N)cc([C@H]%10CC[C@@H](/C(C)=N/O)NC%10)nc89)c[n+]7C)NC6)nc45)cn3)n3ncc(-c4cnn(C)c4)c3n2)CN1.

What is the InChIKey of 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone?

The InChIKey is UHFMXSYXGZWONZ-YHKFWMQDSA-O. The full InChI is InChI=1S/C49H59N23O2/c1-27(65-74)39-9-6-30(15-53-39)42-12-45(51)71-48(62-42)38(22-59-71)34-24-67(4)69(26-34)57-19-35-8-5-29(14-52-35)41-11-44(50)70-47(61-41)37(20-58-70)33-18-56-68(25-33)64-46-13-43(31-7-10-40(28(2)73)54-16-31)63-49-36(21-60-72(46)49)32-17-55-66(3)23-32/h11-13,17-18,20-26,29-31,35,39-40,52-54,57H,5-10,14-16,19H2,1-4H3,(H5-,50,51,58,59,60,61,62,63,64,74)/p+1/b65-27+/t29-,30-,31-,35-,39-,40-/m0/s1.

What are the key properties of 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone?

1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone has a molecular weight of 1003.18 g/mol, XLogP of 2.60, 13 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S)-5-[7-[[4-[7-amino-5-[(3S,6S)-6-[[[4-[7-amino-5-[(3S,6S)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyrazol-2-ium-1-yl]amino]methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanone is sourced from PubChem (CID 58853410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).