3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C27H47ClN8O8 — CID 59714714

IUPAC3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@@H](O)[C@H](CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@@H]2O[C@H](C)OC[C@H]2O)O1
InChIInChI=1S/C27H47ClN8O8/c1-16-41-14-18(37)20(43-16)12-36(13-21-19(38)15-42-17(2)44-21)9-11-40-10-7-5-3-4-6-8-32-27(31)35-26(39)22-24(29)34-25(30)23(28)33-22/h16-21,37-38H,3-15H2,1-2H3,(H4,29,30,34)(H3,31,32,35,39)/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyLKUVMDULHFZCEX-SOXBMFEASA-N
MW647.17 g/mol
LogP-0.15
Rot. Bonds16

About 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59714714) has the molecular formula C27H47ClN8O8 and a molecular weight of 647.17 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59714714
Molecular FormulaC27H47ClN8O8
Molecular Weight647.17 g/mol
Exact Mass646.32
IUPAC Name3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@@H](O)[C@H](CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@@H]2O[C@H](C)OC[C@H]2O)O1
InChIInChI=1S/C27H47ClN8O8/c1-16-41-14-18(37)20(43-16)12-36(13-21-19(38)15-42-17(2)44-21)9-11-40-10-7-5-3-4-6-8-32-27(31)35-26(39)22-24(29)34-25(30)23(28)33-22/h16-21,37-38H,3-15H2,1-2H3,(H4,29,30,34)(H3,31,32,35,39)/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyLKUVMDULHFZCEX-SOXBMFEASA-N
XLogP-0.15
TPSA235.15 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59714714) is 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@@H](O)[C@H](CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@@H]2O[C@H](C)OC[C@H]2O)O1.
What is the InChIKey of 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is LKUVMDULHFZCEX-SOXBMFEASA-N. The full InChI is InChI=1S/C27H47ClN8O8/c1-16-41-14-18(37)20(43-16)12-36(13-21-19(38)15-42-17(2)44-21)9-11-40-10-7-5-3-4-6-8-32-27(31)35-26(39)22-24(29)34-25(30)23(28)33-22/h16-21,37-38H,3-15H2,1-2H3,(H4,29,30,34)(H3,31,32,35,39)/t16-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 647.17 g/mol, XLogP of -0.15, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[7-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59714714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).