3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide

C27H40ClN7O7 — CID 158904230

About 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide (PubChem CID 158904230) has the molecular formula C27H40ClN7O7 and a molecular weight of 610.11 g/mol. Its IUPAC name is 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide
• PubChem CID: 158904230
• Molecular Formula: C27H40ClN7O7
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.27
• IUPAC Name: 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide
• SMILES: C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCCC/C(N)=N\C(=O)c3nc(Cl)c(N)nc3N)cc2)O1
• InChI: InChI=1S/C27H40ClN7O7/c1-15-41-14-19(42-15)23(38)22(37)18(36)13-32-11-12-40-17-9-7-16(8-10-17)5-3-2-4-6-20(29)33-27(39)21-25(30)35-26(31)24(28)34-21/h7-10,15,18-19,22-23,32,36-38H,2-6,11-14H2,1H3,(H2,29,33,39)(H4,30,31,35)/t15-,18+,19-,22-,23-/m1/s1
• InChIKey: BJETZUDNPQZWFQ-HOBPERHSSA-N
• XLogP: 0.41
• TPSA: 233.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide (CID 158904230) is 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCCC/C(N)=N\C(=O)c3nc(Cl)c(N)nc3N)cc2)O1.

What is the InChIKey of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?

The InChIKey is BJETZUDNPQZWFQ-HOBPERHSSA-N. The full InChI is InChI=1S/C27H40ClN7O7/c1-15-41-14-19(42-15)23(38)22(37)18(36)13-32-11-12-40-17-9-7-16(8-10-17)5-3-2-4-6-20(29)33-27(39)21-25(30)35-26(31)24(28)34-21/h7-10,15,18-19,22-23,32,36-38H,2-6,11-14H2,1H3,(H2,29,33,39)(H4,30,31,35)/t15-,18+,19-,22-,23-/m1/s1.

What are the key properties of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide has a molecular weight of 610.11 g/mol, XLogP of 0.41, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 158904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).