3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide

C26H41ClN8O4 — CID 58100117

IUPAC3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C26H41ClN8O4/c27-22-24(29)34-23(28)21(33-22)25(39)35-26(30)32-13-9-7-5-3-1-2-4-6-8-12-31-15-20(38)17-10-11-19(37)18(14-17)16-36/h10-11,14,20,31,36-38H,1-9,12-13,15-16H2,(H4,28,29,34)(H3,30,32,35,39)/t20-/m0/s1
InChIKeyFPYZGIUEJCZBTN-FQEVSTJZSA-N
MW565.12 g/mol
LogP2.37
Rot. Bonds17

About 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100117) has the molecular formula C26H41ClN8O4 and a molecular weight of 565.12 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58100117
Molecular FormulaC26H41ClN8O4
Molecular Weight565.12 g/mol
Exact Mass564.29
IUPAC Name3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C26H41ClN8O4/c27-22-24(29)34-23(28)21(33-22)25(39)35-26(30)32-13-9-7-5-3-1-2-4-6-8-12-31-15-20(38)17-10-11-19(37)18(14-17)16-36/h10-11,14,20,31,36-38H,1-9,12-13,15-16H2,(H4,28,29,34)(H3,30,32,35,39)/t20-/m0/s1
InChIKeyFPYZGIUEJCZBTN-FQEVSTJZSA-N
XLogP2.37
TPSA218.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 52.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100117) is 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is FPYZGIUEJCZBTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41ClN8O4/c27-22-24(29)34-23(28)21(33-22)25(39)35-26(30)32-13-9-7-5-3-1-2-4-6-8-12-31-15-20(38)17-10-11-19(37)18(14-17)16-36/h10-11,14,20,31,36-38H,1-9,12-13,15-16H2,(H4,28,29,34)(H3,30,32,35,39)/t20-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 2.37, 17 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-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]undecyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).