3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C30H40Cl2N16O4 — CID 59468322

IUPAC3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCNC(=O)Cc1ccc(CC(=O)NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C30H40Cl2N16O4/c31-21-25(35)45-23(33)19(43-21)27(51)47-29(37)41-11-3-1-9-39-17(49)13-15-5-7-16(8-6-15)14-18(50)40-10-2-4-12-42-30(38)48-28(52)20-24(34)46-26(36)22(32)44-20/h5-8H,1-4,9-14H2,(H,39,49)(H,40,50)(H4,33,35,45)(H4,34,36,46)(H3,37,41,47,51)(H3,38,42,48,52)
InChIKeyNXSYYEHUYIFDTK-UHFFFAOYSA-N
MW759.66 g/mol
LogP-0.73
Rot. Bonds16

About 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59468322) has the molecular formula C30H40Cl2N16O4 and a molecular weight of 759.66 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59468322
Molecular FormulaC30H40Cl2N16O4
Molecular Weight759.66 g/mol
Exact Mass758.28
IUPAC Name3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCNC(=O)Cc1ccc(CC(=O)NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C30H40Cl2N16O4/c31-21-25(35)45-23(33)19(43-21)27(51)47-29(37)41-11-3-1-9-39-17(49)13-15-5-7-16(8-6-15)14-18(50)40-10-2-4-12-42-30(38)48-28(52)20-24(34)46-26(36)22(32)44-20/h5-8H,1-4,9-14H2,(H,39,49)(H,40,50)(H4,33,35,45)(H4,34,36,46)(H3,37,41,47,51)(H3,38,42,48,52)
InChIKeyNXSYYEHUYIFDTK-UHFFFAOYSA-N
XLogP-0.73
TPSA348.80 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.66
LogP ≤ 5-0.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59468322) is 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCNC(=O)Cc1ccc(CC(=O)NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is NXSYYEHUYIFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N16O4/c31-21-25(35)45-23(33)19(43-21)27(51)47-29(37)41-11-3-1-9-39-17(49)13-15-5-7-16(8-6-15)14-18(50)40-10-2-4-12-42-30(38)48-28(52)20-24(34)46-26(36)22(32)44-20/h5-8H,1-4,9-14H2,(H,39,49)(H,40,50)(H4,33,35,45)(H4,34,36,46)(H3,37,41,47,51)(H3,38,42,48,52).
What are the key properties of 3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 759.66 g/mol, XLogP of -0.73, 16 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'-[4-[[2-[4-[2-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-2-oxoethyl]phenyl]acetyl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).