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

C43H63ClN9O9- — CID 169109963

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

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate (PubChem CID 169109963) has the molecular formula C43H63ClN9O9- and a molecular weight of 885.48 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
• PubChem CID: 169109963
• Molecular Formula: C43H63ClN9O9-
• Molecular Weight: 885.48 g/mol
• Exact Mass: 884.44
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
• SMILES: CCCCCCN(CCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)[O-])C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C43H64ClN9O9/c1-2-3-4-8-23-53(25-32(55)36(58)37(59)33(56)26-54)24-9-6-11-31(42(61)62)49-34(57)21-16-28-14-19-30(20-15-28)29-17-12-27(13-18-29)10-5-7-22-48-43(47)52-41(60)35-39(45)51-40(46)38(44)50-35/h12-15,17-20,31-33,36-37,54-56,58-59H,2-11,16,21-26H2,1H3,(H,49,57)(H,61,62)(H4,45,46,51)(H3,47,48,52,60)/p-1/t31-,32-,33+,36+,37+/m0/s1
• InChIKey: ZJXJQWYMZADMDP-UBBUAXOFSA-M
• XLogP: 0.68
• TPSA: 318.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.48
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate (CID 169109963) is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate.

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

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

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

The InChIKey is ZJXJQWYMZADMDP-UBBUAXOFSA-M. The full InChI is InChI=1S/C43H64ClN9O9/c1-2-3-4-8-23-53(25-32(55)36(58)37(59)33(56)26-54)24-9-6-11-31(42(61)62)49-34(57)21-16-28-14-19-30(20-15-28)29-17-12-27(13-18-29)10-5-7-22-48-43(47)52-41(60)35-39(45)51-40(46)38(44)50-35/h12-15,17-20,31-33,36-37,54-56,58-59H,2-11,16,21-26H2,1H3,(H,49,57)(H,61,62)(H4,45,46,51)(H3,47,48,52,60)/p-1/t31-,32-,33+,36+,37+/m0/s1.

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

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate has a molecular weight of 885.48 g/mol, XLogP of 0.68, 28 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate is sourced from PubChem (CID 169109963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).