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

C20H34ClN7O6 — CID 59714723

IUPAC3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)O[C@H]([C@H](O)COCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)[C@H](CO)O1
InChIInChI=1S/C20H34ClN7O6/c1-20(2)33-12(9-29)14(34-20)11(30)10-32-8-6-4-3-5-7-25-19(24)28-18(31)13-16(22)27-17(23)15(21)26-13/h11-12,14,29-30H,3-10H2,1-2H3,(H4,22,23,27)(H3,24,25,28,31)/t11-,12+,14-/m1/s1
InChIKeyVWJAKAISSHFNKI-MBNYWOFBSA-N
MW503.99 g/mol
LogP-0.21
Rot. Bonds12

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

3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59714723) has the molecular formula C20H34ClN7O6 and a molecular weight of 503.99 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59714723
Molecular FormulaC20H34ClN7O6
Molecular Weight503.99 g/mol
Exact Mass503.23
IUPAC Name3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC1(C)O[C@H]([C@H](O)COCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)[C@H](CO)O1
InChIInChI=1S/C20H34ClN7O6/c1-20(2)33-12(9-29)14(34-20)11(30)10-32-8-6-4-3-5-7-25-19(24)28-18(31)13-16(22)27-17(23)15(21)26-13/h11-12,14,29-30H,3-10H2,1-2H3,(H4,22,23,27)(H3,24,25,28,31)/t11-,12+,14-/m1/s1
InChIKeyVWJAKAISSHFNKI-MBNYWOFBSA-N
XLogP-0.21
TPSA213.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59714723) is 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is CC1(C)O[C@H]([C@H](O)COCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)[C@H](CO)O1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is VWJAKAISSHFNKI-MBNYWOFBSA-N. The full InChI is InChI=1S/C20H34ClN7O6/c1-20(2)33-12(9-29)14(34-20)11(30)10-32-8-6-4-3-5-7-25-19(24)28-18(31)13-16(22)27-17(23)15(21)26-13/h11-12,14,29-30H,3-10H2,1-2H3,(H4,22,23,27)(H3,24,25,28,31)/t11-,12+,14-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 503.99 g/mol, XLogP of -0.21, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[6-[(2R)-2-hydroxy-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]hexyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59714723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).