3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C29H29ClN8O4 — CID 23628131

About 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 23628131) has the molecular formula C29H29ClN8O4 and a molecular weight of 589.06 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 23628131
• Molecular Formula: C29H29ClN8O4
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.20
• IUPAC Name: 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCNC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C29H29ClN8O4/c30-24-26(32)37-25(31)23(36-24)28(40)38-29(33)35-12-11-34-27(39)20-13-21(41-16-18-7-3-1-4-8-18)15-22(14-20)42-17-19-9-5-2-6-10-19/h1-10,13-15H,11-12,16-17H2,(H,34,39)(H4,31,32,37)(H3,33,35,38,40)
• InChIKey: JKAYQGGJUCLAES-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 192.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 23628131) is 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCNC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is JKAYQGGJUCLAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O4/c30-24-26(32)37-25(31)23(36-24)28(40)38-29(33)35-12-11-34-27(39)20-13-21(41-16-18-7-3-1-4-8-18)15-22(14-20)42-17-19-9-5-2-6-10-19/h1-10,13-15H,11-12,16-17H2,(H,34,39)(H4,31,32,37)(H3,33,35,38,40).

What are the key properties of 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 589.06 g/mol, XLogP of 2.93, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 23628131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).