3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate

C41H61ClN8O13 — CID 169109923

About 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate

3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate (PubChem CID 169109923) has the molecular formula C41H61ClN8O13 and a molecular weight of 909.43 g/mol. Its IUPAC name is 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate
• PubChem CID: 169109923
• Molecular Formula: C41H61ClN8O13
• Molecular Weight: 909.43 g/mol
• Exact Mass: 908.40
• IUPAC Name: 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate
• SMILES: CO[C@@H]([C@H](O)[C@@H](O)CN(CCC(=O)OCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)CO
• InChI: InChI=1S/C41H61ClN8O13/c1-62-36(30(56)22-52)35(60)28(54)20-50(19-27(53)33(58)34(59)29(55)21-51)17-15-31(57)63-18-4-6-24-9-13-26(14-10-24)25-11-7-23(8-12-25)5-2-3-16-46-41(45)49-40(61)32-38(43)48-39(44)37(42)47-32/h7-14,27-30,33-36,51-56,58-60H,2-6,15-22H2,1H3,(H4,43,44,48)(H3,45,46,49,61)/t27-,28-,29+,30+,33+,34+,35+,36+/m0/s1
• InChIKey: ZFWBBPXDUSDULQ-CTHJWAAHSA-N
• XLogP: -2.28
• TPSA: 366.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.43
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate?

The IUPAC name of 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate (CID 169109923) is 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate.

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

The canonical SMILES for 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate is CO[C@@H]([C@H](O)[C@@H](O)CN(CCC(=O)OCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)CO.

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

The InChIKey is ZFWBBPXDUSDULQ-CTHJWAAHSA-N. The full InChI is InChI=1S/C41H61ClN8O13/c1-62-36(30(56)22-52)35(60)28(54)20-50(19-27(53)33(58)34(59)29(55)21-51)17-15-31(57)63-18-4-6-24-9-13-26(14-10-24)25-11-7-23(8-12-25)5-2-3-16-46-41(45)49-40(61)32-38(43)48-39(44)37(42)47-32/h7-14,27-30,33-36,51-56,58-60H,2-6,15-22H2,1H3,(H4,43,44,48)(H3,45,46,49,61)/t27-,28-,29+,30+,33+,34+,35+,36+/m0/s1.

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

3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate has a molecular weight of 909.43 g/mol, XLogP of -2.28, 27 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-methoxyhexyl]amino]propanoate is sourced from PubChem (CID 169109923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).