3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C40H53ClN8O7S — CID 58100089

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100089) has the molecular formula C40H53ClN8O7S and a molecular weight of 825.43 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 58100089
• Molecular Formula: C40H53ClN8O7S
• Molecular Weight: 825.43 g/mol
• Exact Mass: 824.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CS(C)(=O)=O)c2)ccc1O
• InChI: InChI=1S/C40H53ClN8O7S/c1-3-27-20-28(14-16-31(27)50)33(52)22-49(23-34(53)29-15-17-32(51)30(21-29)24-57(2,55)56)19-7-5-9-26-12-10-25(11-13-26)8-4-6-18-45-40(44)48-39(54)35-37(42)47-38(43)36(41)46-35/h10-17,20-21,33-34,50-53H,3-9,18-19,22-24H2,1-2H3,(H4,42,43,47)(H3,44,45,48,54)/t33-,34-/m0/s1
• InChIKey: PIMDQEFVIJACRL-HEVIKAOCSA-N
• XLogP: 3.97
• TPSA: 263.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.43
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100089) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CS(C)(=O)=O)c2)ccc1O.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is PIMDQEFVIJACRL-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H53ClN8O7S/c1-3-27-20-28(14-16-31(27)50)33(52)22-49(23-34(53)29-15-17-32(51)30(21-29)24-57(2,55)56)19-7-5-9-26-12-10-25(11-13-26)8-4-6-18-45-40(44)48-39(54)35-37(42)47-38(43)36(41)46-35/h10-17,20-21,33-34,50-53H,3-9,18-19,22-24H2,1-2H3,(H4,42,43,47)(H3,44,45,48,54)/t33-,34-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 825.43 g/mol, XLogP of 3.97, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).