3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide

C40H58ClN7O12 — CID 88567964

IUPAC3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide
SMILESCC1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)CN(CCCOc2ccc3cc(CCCCC/C(N)=N/C(=O)c4nc(Cl)c(N)nc4N)ccc3c2)C[C@H](O)[C@@H](O)[C@@H]2OC(C)OC[C@H]2O)O1
InChIInChI=1S/C40H58ClN7O12/c1-21-57-19-29(51)35(59-21)33(53)27(49)17-48(18-28(50)34(54)36-30(52)20-58-22(2)60-36)13-6-14-56-26-12-11-24-15-23(9-10-25(24)16-26)7-4-3-5-8-31(42)45-40(55)32-38(43)47-39(44)37(41)46-32/h9-12,15-16,21-22,27-30,33-36,49-54H,3-8,13-14,17-20H2,1-2H3,(H2,42,45,55)(H4,43,44,47)/t21?,22?,27-,28-,29+,30+,33+,34+,35+,36+/m0/s1
InChIKeyPETWRTRWMOXYPV-YGGWIRHMSA-N
MW864.39 g/mol
LogP0.51
Rot. Bonds20

About 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide (PubChem CID 88567964) has the molecular formula C40H58ClN7O12 and a molecular weight of 864.39 g/mol. Its IUPAC name is 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide
PubChem CID88567964
Molecular FormulaC40H58ClN7O12
Molecular Weight864.39 g/mol
Exact Mass863.38
IUPAC Name3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide
SMILESCC1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)CN(CCCOc2ccc3cc(CCCCC/C(N)=N/C(=O)c4nc(Cl)c(N)nc4N)ccc3c2)C[C@H](O)[C@@H](O)[C@@H]2OC(C)OC[C@H]2O)O1
InChIInChI=1S/C40H58ClN7O12/c1-21-57-19-29(51)35(59-21)33(53)27(49)17-48(18-28(50)34(54)36-30(52)20-58-22(2)60-36)13-6-14-56-26-12-11-24-15-23(9-10-25(24)16-26)7-4-3-5-8-31(42)45-40(55)32-38(43)47-39(44)37(41)46-32/h9-12,15-16,21-22,27-30,33-36,49-54H,3-8,13-14,17-20H2,1-2H3,(H2,42,45,55)(H4,43,44,47)/t21?,22?,27-,28-,29+,30+,33+,34+,35+,36+/m0/s1
InChIKeyPETWRTRWMOXYPV-YGGWIRHMSA-N
XLogP0.51
TPSA304.04 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.39
LogP ≤ 50.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]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-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide (CID 88567964) is 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide is CC1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)CN(CCCOc2ccc3cc(CCCCC/C(N)=N/C(=O)c4nc(Cl)c(N)nc4N)ccc3c2)C[C@H](O)[C@@H](O)[C@@H]2OC(C)OC[C@H]2O)O1.
What is the InChIKey of 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide?
The InChIKey is PETWRTRWMOXYPV-YGGWIRHMSA-N. The full InChI is InChI=1S/C40H58ClN7O12/c1-21-57-19-29(51)35(59-21)33(53)27(49)17-48(18-28(50)34(54)36-30(52)20-58-22(2)60-36)13-6-14-56-26-12-11-24-15-23(9-10-25(24)16-26)7-4-3-5-8-31(42)45-40(55)32-38(43)47-39(44)37(41)46-32/h9-12,15-16,21-22,27-30,33-36,49-54H,3-8,13-14,17-20H2,1-2H3,(H2,42,45,55)(H4,43,44,47)/t21?,22?,27-,28-,29+,30+,33+,34+,35+,36+/m0/s1.
What are the key properties of 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide has a molecular weight of 864.39 g/mol, XLogP of 0.51, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[1-amino-6-[6-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]amino]propoxy]naphthalen-2-yl]hexylidene]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 88567964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).