benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate

C39H45Cl2N19O6 — CID 59468292

About benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate

benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate (PubChem CID 59468292) has the molecular formula C39H45Cl2N19O6 and a molecular weight of 946.82 g/mol. Its IUPAC name is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate
• PubChem CID: 59468292
• Molecular Formula: C39H45Cl2N19O6
• Molecular Weight: 946.82 g/mol
• Exact Mass: 945.32
• IUPAC Name: benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate
• SMILES: Nc1nc(N)c(C(=O)N/C(=N/CCCCNc2ncnc(NCCCC/N=C(\NC(=O)OCc3ccccc3)NC(=O)c3nc(Cl)c(N)nc3N)n2)NC(=O)OCc2ccccc2)nc1Cl
• InChI: InChI=1S/C39H45Cl2N19O6/c40-26-30(44)54-28(42)24(52-26)32(61)56-36(59-38(63)65-19-22-11-3-1-4-12-22)48-17-9-7-15-46-34-50-21-51-35(58-34)47-16-8-10-18-49-37(60-39(64)66-20-23-13-5-2-6-14-23)57-33(62)25-29(43)55-31(45)27(41)53-25/h1-6,11-14,21H,7-10,15-20H2,(H4,42,44,54)(H4,43,45,55)(H2,46,47,50,51,58)(H2,48,56,59,61,63)(H2,49,57,60,62,64)
• InChIKey: IKMHMMMLWNBCQI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 377.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.82
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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 benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate (CID 59468292) is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate is Nc1nc(N)c(C(=O)N/C(=N/CCCCNc2ncnc(NCCCC/N=C(\NC(=O)OCc3ccccc3)NC(=O)c3nc(Cl)c(N)nc3N)n2)NC(=O)OCc2ccccc2)nc1Cl.

What is the InChIKey of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate?

The InChIKey is IKMHMMMLWNBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N19O6/c40-26-30(44)54-28(42)24(52-26)32(61)56-36(59-38(63)65-19-22-11-3-1-4-12-22)48-17-9-7-15-46-34-50-21-51-35(58-34)47-16-8-10-18-49-37(60-39(64)66-20-23-13-5-2-6-14-23)57-33(62)25-29(43)55-31(45)27(41)53-25/h1-6,11-14,21H,7-10,15-20H2,(H4,42,44,54)(H4,43,45,55)(H2,46,47,50,51,58)(H2,48,56,59,61,63)(H2,49,57,60,62,64).

What are the key properties of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate?

benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate has a molecular weight of 946.82 g/mol, XLogP of 2.90, 18 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 59468292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).