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

C28H42ClN7O7 — CID 58308170

IUPAC3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H](C[C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCCC/C(N)=N\C(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C28H42ClN7O7/c1-16-42-15-19(43-16)13-20(37)24(39)21(38)14-33-11-12-41-18-9-7-17(8-10-18)5-3-2-4-6-22(30)34-28(40)23-26(31)36-27(32)25(29)35-23/h7-10,16,19-21,24,33,37-39H,2-6,11-15H2,1H3,(H2,30,34,40)(H4,31,32,36)/t16-,19+,20-,21+,24+/m1/s1
InChIKeyQPBSWVFAAAFSBY-SGLPDKLRSA-N
MW624.14 g/mol
LogP0.80
Rot. Bonds17

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

3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide (PubChem CID 58308170) has the molecular formula C28H42ClN7O7 and a molecular weight of 624.14 g/mol. Its IUPAC name is 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide
PubChem CID58308170
Molecular FormulaC28H42ClN7O7
Molecular Weight624.14 g/mol
Exact Mass623.28
IUPAC Name3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H](C[C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCCC/C(N)=N\C(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C28H42ClN7O7/c1-16-42-15-19(43-16)13-20(37)24(39)21(38)14-33-11-12-41-18-9-7-17(8-10-18)5-3-2-4-6-22(30)34-28(40)23-26(31)36-27(32)25(29)35-23/h7-10,16,19-21,24,33,37-39H,2-6,11-15H2,1H3,(H2,30,34,40)(H4,31,32,36)/t16-,19+,20-,21+,24+/m1/s1
InChIKeyQPBSWVFAAAFSBY-SGLPDKLRSA-N
XLogP0.80
TPSA233.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide (CID 58308170) is 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@H](C[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,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?
The InChIKey is QPBSWVFAAAFSBY-SGLPDKLRSA-N. The full InChI is InChI=1S/C28H42ClN7O7/c1-16-42-15-19(43-16)13-20(37)24(39)21(38)14-33-11-12-41-18-9-7-17(8-10-18)5-3-2-4-6-22(30)34-28(40)23-26(31)36-27(32)25(29)35-23/h7-10,16,19-21,24,33,37-39H,2-6,11-15H2,1H3,(H2,30,34,40)(H4,31,32,36)/t16-,19+,20-,21+,24+/m1/s1.
What are the key properties of 3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[1-amino-6-[4-[2-[[(2S,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide has a molecular weight of 624.14 g/mol, XLogP of 0.80, 17 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,3S,4R)-2,3,4-trihydroxy-5-[(2R,4S)-2-methyl-1,3-dioxolan-4-yl]pentyl]amino]ethoxy]phenyl]hexylidene]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 58308170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).