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

C24H41ClN8O5 — CID 59641728

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C24H41ClN8O5/c1-4-16-18(38-24(2,3)37-16)15(34)13-36-14-7-11-33(12-8-14)10-6-5-9-29-23(28)32-22(35)17-20(26)31-21(27)19(25)30-17/h14-16,18,34H,4-13H2,1-3H3,(H4,26,27,31)(H3,28,29,32,35)/t15-,16+,18-/m1/s1
InChIKeyZOZOGZHRFXAJMQ-SOLBZPMBSA-N
MW557.10 g/mol
LogP0.89
Rot. Bonds11

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641728) has the molecular formula C24H41ClN8O5 and a molecular weight of 557.10 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641728
Molecular FormulaC24H41ClN8O5
Molecular Weight557.10 g/mol
Exact Mass556.29
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C24H41ClN8O5/c1-4-16-18(38-24(2,3)37-16)15(34)13-36-14-7-11-33(12-8-14)10-6-5-9-29-23(28)32-22(35)17-20(26)31-21(27)19(25)30-17/h14-16,18,34H,4-13H2,1-3H3,(H4,26,27,31)(H3,28,29,32,35)/t15-,16+,18-/m1/s1
InChIKeyZOZOGZHRFXAJMQ-SOLBZPMBSA-N
XLogP0.89
TPSA196.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 50.89
H-Bond Donors ≤ 55
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'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]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'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641728) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]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-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is ZOZOGZHRFXAJMQ-SOLBZPMBSA-N. The full InChI is InChI=1S/C24H41ClN8O5/c1-4-16-18(38-24(2,3)37-16)15(34)13-36-14-7-11-33(12-8-14)10-6-5-9-29-23(28)32-22(35)17-20(26)31-21(27)19(25)30-17/h14-16,18,34H,4-13H2,1-3H3,(H4,26,27,31)(H3,28,29,32,35)/t15-,16+,18-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 557.10 g/mol, XLogP of 0.89, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2-[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).