[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid

C34H36Cl2N8O7S — CID 139416506

About [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid

[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid (PubChem CID 139416506) has the molecular formula C34H36Cl2N8O7S and a molecular weight of 771.68 g/mol. Its IUPAC name is [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid.

Molecular Properties

• Compound Name: [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid
• PubChem CID: 139416506
• Molecular Formula: C34H36Cl2N8O7S
• Molecular Weight: 771.68 g/mol
• Exact Mass: 770.18
• IUPAC Name: [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C[C@@H]5CCC(=O)N5)S(=O)(=O)O)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2N8O7S/c1-50-33-27(14-37-13-19-9-11-29(45)40-19)38-15-25(42-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-16-39-28(34(43-26)51-2)18-44(52(47,48)49)17-20-10-12-30(46)41-20/h3-8,15-16,19-20,37H,9-14,17-18H2,1-2H3,(H,40,45)(H,41,46)(H,47,48,49)/t19-,20-/m0/s1
• InChIKey: JTPAEUXSADRSSI-PMACEKPBSA-N
• XLogP: 3.84
• TPSA: 197.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid?

The IUPAC name of [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid (CID 139416506) is [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid.

What is the SMILES notation for [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid?

The canonical SMILES for [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN(C[C@@H]5CCC(=O)N5)S(=O)(=O)O)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid?

The InChIKey is JTPAEUXSADRSSI-PMACEKPBSA-N. The full InChI is InChI=1S/C34H36Cl2N8O7S/c1-50-33-27(14-37-13-19-9-11-29(45)40-19)38-15-25(42-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-16-39-28(34(43-26)51-2)18-44(52(47,48)49)17-20-10-12-30(46)41-20/h3-8,15-16,19-20,37H,9-14,17-18H2,1-2H3,(H,40,45)(H,41,46)(H,47,48,49)/t19-,20-/m0/s1.

What are the key properties of [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid?

[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid has a molecular weight of 771.68 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]sulfamic acid is sourced from PubChem (CID 139416506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).