3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C23H39ClN8O6 — CID 59641707

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)O[C@H]([C@H](O)COC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)[C@H](CO)O1
InChIInChI=1S/C23H39ClN8O6/c1-23(2)37-15(11-33)17(38-23)14(34)12-36-13-5-9-32(10-6-13)8-4-3-7-28-22(27)31-21(35)16-19(25)30-20(26)18(24)29-16/h13-15,17,33-34H,3-12H2,1-2H3,(H4,25,26,30)(H3,27,28,31,35)/t14-,15+,17-/m1/s1
InChIKeyKMABHZIGCVPUEH-HLLBOEOZSA-N
MW559.07 g/mol
LogP-0.53
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641707) has the molecular formula C23H39ClN8O6 and a molecular weight of 559.07 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641707
Molecular FormulaC23H39ClN8O6
Molecular Weight559.07 g/mol
Exact Mass558.27
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)O[C@H]([C@H](O)COC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)[C@H](CO)O1
InChIInChI=1S/C23H39ClN8O6/c1-23(2)37-15(11-33)17(38-23)14(34)12-36-13-5-9-32(10-6-13)8-4-3-7-28-22(27)31-21(35)16-19(25)30-20(26)18(24)29-16/h13-15,17,33-34H,3-12H2,1-2H3,(H4,25,26,30)(H3,27,28,31,35)/t14-,15+,17-/m1/s1
InChIKeyKMABHZIGCVPUEH-HLLBOEOZSA-N
XLogP-0.53
TPSA216.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641707) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC1(C)O[C@H]([C@H](O)COC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)[C@H](CO)O1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is KMABHZIGCVPUEH-HLLBOEOZSA-N. The full InChI is InChI=1S/C23H39ClN8O6/c1-23(2)37-15(11-33)17(38-23)14(34)12-36-13-5-9-32(10-6-13)8-4-3-7-28-22(27)31-21(35)16-19(25)30-20(26)18(24)29-16/h13-15,17,33-34H,3-12H2,1-2H3,(H4,25,26,30)(H3,27,28,31,35)/t14-,15+,17-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 559.07 g/mol, XLogP of -0.53, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).