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;2,2,2-trifluoroacetic acid

C32H41Cl2F3N16O6 — CID 87537631

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;2,2,2-trifluoroacetic acid
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.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40Cl2N16O4.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7)
InChIKeyFRTYBXHURNAIOO-UHFFFAOYSA-N
MW873.69 g/mol
LogP-0.10
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 87537631) has the molecular formula C32H41Cl2F3N16O6 and a molecular weight of 873.69 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID87537631
Molecular FormulaC32H41Cl2F3N16O6
Molecular Weight873.69 g/mol
Exact Mass872.27
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;2,2,2-trifluoroacetic acid
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.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40Cl2N16O4.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7)
InChIKeyFRTYBXHURNAIOO-UHFFFAOYSA-N
XLogP-0.10
TPSA386.10 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.69
LogP ≤ 5-0.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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;2,2,2-trifluoroacetic acid 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 87537631) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid 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.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is FRTYBXHURNAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N16O4.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7).
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 873.69 g/mol, XLogP of -0.10, 16 rotatable bonds, 11 hydrogen bond donors, and 15 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87537631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).