methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate

C41H61ClN10O9 — CID 169109627

About methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate

methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate (PubChem CID 169109627) has the molecular formula C41H61ClN10O9 and a molecular weight of 873.45 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate
• PubChem CID: 169109627
• Molecular Formula: C41H61ClN10O9
• Molecular Weight: 873.45 g/mol
• Exact Mass: 872.43
• IUPAC Name: methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCN)N(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C41H61ClN10O9/c1-61-40(60)29(8-2-4-19-43)52(22-6-20-47-23-30(54)34(57)35(58)31(55)24-53)32(56)18-13-26-11-16-28(17-12-26)27-14-9-25(10-15-27)7-3-5-21-48-41(46)51-39(59)33-37(44)50-38(45)36(42)49-33/h9-12,14-17,29-31,34-35,47,53-55,57-58H,2-8,13,18-24,43H2,1H3,(H4,44,45,50)(H3,46,48,51,59)/t29-,30-,31+,34+,35+/m0/s1
• InChIKey: JKTTZWMEZPDOLE-HYSWZWOASA-N
• XLogP: -0.12
• TPSA: 331.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.45
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate?

The IUPAC name of methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate (CID 169109627) is methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate is COC(=O)[C@H](CCCCN)N(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.

What is the InChIKey of methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate?

The InChIKey is JKTTZWMEZPDOLE-HYSWZWOASA-N. The full InChI is InChI=1S/C41H61ClN10O9/c1-61-40(60)29(8-2-4-19-43)52(22-6-20-47-23-30(54)34(57)35(58)31(55)24-53)32(56)18-13-26-11-16-28(17-12-26)27-14-9-25(10-15-27)7-3-5-21-48-41(46)51-39(59)33-37(44)50-38(45)36(42)49-33/h9-12,14-17,29-31,34-35,47,53-55,57-58H,2-8,13,18-24,43H2,1H3,(H4,44,45,50)(H3,46,48,51,59)/t29-,30-,31+,34+,35+/m0/s1.

What are the key properties of methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate?

methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate has a molecular weight of 873.45 g/mol, XLogP of -0.12, 26 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate is sourced from PubChem (CID 169109627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).