(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide

C35H46N15O3+ — CID 58837311

About (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide

(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide (PubChem CID 58837311) has the molecular formula C35H46N15O3+ and a molecular weight of 724.86 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide
• PubChem CID: 58837311
• Molecular Formula: C35H46N15O3+
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.39
• IUPAC Name: (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide
• SMILES: Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](COn5cc(-c6cnn7c(N)cc([C@H]8CC[C@@H](C(=O)NCCCO)NC8)nc67)c[n+]5C)NC4)nc23)cn1
• InChI: InChI=1S/C35H45N15O3/c1-46-17-23(14-41-46)26-15-42-49-31(36)10-29(44-33(26)49)21-4-6-25(39-12-21)20-53-48-19-24(18-47(48)2)27-16-43-50-32(37)11-30(45-34(27)50)22-5-7-28(40-13-22)35(52)38-8-3-9-51/h10-11,14-19,21-22,25,28,39-40,51H,3-9,12-13,20H2,1-2H3,(H4-,36,37,38,42,43,44,45,52)/p+1/t21-,22-,25-,28-/m0/s1
• InChIKey: VUNWLWGOISMIKP-UTWBDPIXSA-O
• XLogP: -0.07
• TPSA: 221.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide?

The IUPAC name of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide (CID 58837311) is (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide.

What is the SMILES notation for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide?

The canonical SMILES for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide is Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](COn5cc(-c6cnn7c(N)cc([C@H]8CC[C@@H](C(=O)NCCCO)NC8)nc67)c[n+]5C)NC4)nc23)cn1.

What is the InChIKey of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide?

The InChIKey is VUNWLWGOISMIKP-UTWBDPIXSA-O. The full InChI is InChI=1S/C35H45N15O3/c1-46-17-23(14-41-46)26-15-42-49-31(36)10-29(44-33(26)49)21-4-6-25(39-12-21)20-53-48-19-24(18-47(48)2)27-16-43-50-32(37)11-30(45-34(27)50)22-5-7-28(40-13-22)35(52)38-8-3-9-51/h10-11,14-19,21-22,25,28,39-40,51H,3-9,12-13,20H2,1-2H3,(H4-,36,37,38,42,43,44,45,52)/p+1/t21-,22-,25-,28-/m0/s1.

What are the key properties of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide?

(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide has a molecular weight of 724.86 g/mol, XLogP of -0.07, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methoxy]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-hydroxypropyl)piperidine-2-carboxamide is sourced from PubChem (CID 58837311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).