3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide

C26H40ClN9O4 — CID 24860953

About 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 24860953) has the molecular formula C26H40ClN9O4 and a molecular weight of 578.12 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 24860953
• Molecular Formula: C26H40ClN9O4
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.29
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCCCCCCCCNC[C@H](O)c1ccc(O)c(NC=O)c1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C26H40ClN9O4/c27-22-24(29)35-23(28)21(34-22)25(40)36-26(30)32-13-9-7-5-3-1-2-4-6-8-12-31-15-20(39)17-10-11-19(38)18(14-17)33-16-37/h10-11,14,16,20,31,38-39H,1-9,12-13,15H2,(H,33,37)(H4,28,29,35)(H3,30,32,36,40)/t20-/m0/s1
• InChIKey: CALFDAKLOHOBLS-FQEVSTJZSA-N
• XLogP: 2.45
• TPSA: 226.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide (CID 24860953) is 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCCCCCCNC[C@H](O)c1ccc(O)c(NC=O)c1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is CALFDAKLOHOBLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H40ClN9O4/c27-22-24(29)35-23(28)21(34-22)25(40)36-26(30)32-13-9-7-5-3-1-2-4-6-8-12-31-15-20(39)17-10-11-19(38)18(14-17)33-16-37/h10-11,14,16,20,31,38-39H,1-9,12-13,15H2,(H,33,37)(H4,28,29,35)(H3,30,32,36,40)/t20-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 578.12 g/mol, XLogP of 2.45, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24860953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).