3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C30H46ClN11O5 — CID 121385581

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 121385581) has the molecular formula C30H46ClN11O5 and a molecular weight of 676.22 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 121385581
• Molecular Formula: C30H46ClN11O5
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCNC(=O)NC1CCC(NC(=O)NCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)CC1
• InChI: InChI=1S/C30H46ClN11O5/c1-2-35-29(44)38-20-8-10-21(11-9-20)39-30(45)37-15-16-46-17-18-47-22-12-6-19(7-13-22)5-3-4-14-36-28(34)42-27(43)23-25(32)41-26(33)24(31)40-23/h6-7,12-13,20-21H,2-5,8-11,14-18H2,1H3,(H4,32,33,41)(H2,35,38,44)(H2,37,39,45)(H3,34,36,42,43)
• InChIKey: ZAFYHTJOWCDIPU-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 246.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 121385581) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCNC(=O)NC1CCC(NC(=O)NCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)CC1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is ZAFYHTJOWCDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46ClN11O5/c1-2-35-29(44)38-20-8-10-21(11-9-20)39-30(45)37-15-16-46-17-18-47-22-12-6-19(7-13-22)5-3-4-14-36-28(34)42-27(43)23-25(32)41-26(33)24(31)40-23/h6-7,12-13,20-21H,2-5,8-11,14-18H2,1H3,(H4,32,33,41)(H2,35,38,44)(H2,37,39,45)(H3,34,36,42,43).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 676.22 g/mol, XLogP of 1.69, 16 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'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121385581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).