3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide

C40H59ClN8O11 — CID 177101923

About 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide (PubChem CID 177101923) has the molecular formula C40H59ClN8O11 and a molecular weight of 863.41 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide
• PubChem CID: 177101923
• Molecular Formula: C40H59ClN8O11
• Molecular Weight: 863.41 g/mol
• Exact Mass: 862.40
• IUPAC Name: 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide
• SMILES: [H]/N=C(\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](C)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C40H59ClN8O11/c1-22(29(54)20-50)34(57)27(52)18-49(19-28(53)35(58)36(59)30(55)21-51)17-16-45-32(56)15-10-24-8-13-26(14-9-24)25-11-6-23(7-12-25)4-2-3-5-31(42)46-40(60)33-38(43)48-39(44)37(41)47-33/h6-9,11-14,22,27-30,34-36,50-55,57-59H,2-5,10,15-21H2,1H3,(H,45,56)(H2,42,46,60)(H4,43,44,48)/t22-,27+,28+,29-,30-,34+,35-,36-/m1/s1
• InChIKey: PYRUHTAOMXUVGC-SWYNTGSJSA-N
• XLogP: -1.42
• TPSA: 345.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.41
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide (CID 177101923) is 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide is [H]/N=C(\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](C)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide?

The InChIKey is PYRUHTAOMXUVGC-SWYNTGSJSA-N. The full InChI is InChI=1S/C40H59ClN8O11/c1-22(29(54)20-50)34(57)27(52)18-49(19-28(53)35(58)36(59)30(55)21-51)17-16-45-32(56)15-10-24-8-13-26(14-9-24)25-11-6-23(7-12-25)4-2-3-5-31(42)46-40(60)33-38(43)48-39(44)37(41)47-33/h6-9,11-14,22,27-30,34-36,50-55,57-59H,2-5,10,15-21H2,1H3,(H,45,56)(H2,42,46,60)(H4,43,44,48)/t22-,27+,28+,29-,30-,34+,35-,36-/m1/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide has a molecular weight of 863.41 g/mol, XLogP of -1.42, 25 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[5-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]ethylamino]propyl]phenyl]phenyl]pentanimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 177101923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).