3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C32H42Cl2N18O4 — CID 25115122

About 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25115122) has the molecular formula C32H42Cl2N18O4 and a molecular weight of 813.72 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 25115122
• Molecular Formula: C32H42Cl2N18O4
• Molecular Weight: 813.72 g/mol
• Exact Mass: 812.30
• IUPAC Name: 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\C1CCN(C(=O)NCc2ccc(CNC(=O)N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)cc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C32H42Cl2N18O4/c33-21-25(37)47-23(35)19(45-21)27(53)49-29(39)43-17-5-9-51(10-6-17)31(55)41-13-15-1-2-16(4-3-15)14-42-32(56)52-11-7-18(8-12-52)44-30(40)50-28(54)20-24(36)48-26(38)22(34)46-20/h1-4,17-18H,5-14H2,(H,41,55)(H,42,56)(H4,35,37,47)(H4,36,38,48)(H3,39,43,49,53)(H3,40,44,50,54)
• InChIKey: ZRKKNDCHAJNEPG-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 355.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.72
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25115122) is 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(C(=O)NCc2ccc(CNC(=O)N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)cc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is ZRKKNDCHAJNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N18O4/c33-21-25(37)47-23(35)19(45-21)27(53)49-29(39)43-17-5-9-51(10-6-17)31(55)41-13-15-1-2-16(4-3-15)14-42-32(56)52-11-7-18(8-12-52)44-30(40)50-28(54)20-24(36)48-26(38)22(34)46-20/h1-4,17-18H,5-14H2,(H,41,55)(H,42,56)(H4,35,37,47)(H4,36,38,48)(H3,39,43,49,53)(H3,40,44,50,54).

What are the key properties of 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 813.72 g/mol, XLogP of -0.26, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[1-[[4-[[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidine-1-carbonyl]amino]methyl]phenyl]methylcarbamoyl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25115122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).