2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate

C40H52ClN8O9S2- — CID 58100062

About 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate

2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate (PubChem CID 58100062) has the molecular formula C40H52ClN8O9S2- and a molecular weight of 888.49 g/mol. Its IUPAC name is 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate.

Molecular Properties

• Compound Name: 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate
• PubChem CID: 58100062
• Molecular Formula: C40H52ClN8O9S2-
• Molecular Weight: 888.49 g/mol
• Exact Mass: 887.30
• IUPAC Name: 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate
• SMILES: CS(=O)(=O)Cc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CCS(=O)[O-])c2)ccc1O
• InChI: InChI=1S/C40H53ClN8O9S2/c1-60(57,58)24-30-21-28(13-15-32(30)51)34(53)23-49(22-33(52)27-12-14-31(50)29(20-27)16-19-59(55)56)18-5-3-7-26-10-8-25(9-11-26)6-2-4-17-45-40(44)48-39(54)35-37(42)47-38(43)36(41)46-35/h8-15,20-21,33-34,50-53H,2-7,16-19,22-24H2,1H3,(H,55,56)(H4,42,43,47)(H3,44,45,48,54)/p-1/t33-,34-/m0/s1
• InChIKey: QCBNMVIKTSLNEW-HEVIKAOCSA-M
• XLogP: 2.83
• TPSA: 303.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate?

The IUPAC name of 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate (CID 58100062) is 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate.

What is the SMILES notation for 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate?

The canonical SMILES for 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate is CS(=O)(=O)Cc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CCS(=O)[O-])c2)ccc1O.

What is the InChIKey of 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate?

The InChIKey is QCBNMVIKTSLNEW-HEVIKAOCSA-M. The full InChI is InChI=1S/C40H53ClN8O9S2/c1-60(57,58)24-30-21-28(13-15-32(30)51)34(53)23-49(22-33(52)27-12-14-31(50)29(20-27)16-19-59(55)56)18-5-3-7-26-10-8-25(9-11-26)6-2-4-17-45-40(44)48-39(54)35-37(42)47-38(43)36(41)46-35/h8-15,20-21,33-34,50-53H,2-7,16-19,22-24H2,1H3,(H,55,56)(H4,42,43,47)(H3,44,45,48,54)/p-1/t33-,34-/m0/s1.

What are the key properties of 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate?

2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate has a molecular weight of 888.49 g/mol, XLogP of 2.83, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R)-2-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]butyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]ethanesulfinate is sourced from PubChem (CID 58100062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).