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

C46H64Cl2N18O4 — CID 130284720

IUPAC3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CC1(CCc2ccccc2)CCN(C(=O)NCCCCNC(O)N2CCC(CCc3ccccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C46H64Cl2N18O4/c47-33-37(51)61-35(49)31(59-33)39(67)63-41(53)57-27-45(15-13-29-9-3-1-4-10-29)17-23-65(24-18-45)43(69)55-21-7-8-22-56-44(70)66-25-19-46(20-26-66,16-14-30-11-5-2-6-12-30)28-58-42(54)64-40(68)32-36(50)62-38(52)34(48)60-32/h1-6,9-12,43,55,69H,7-8,13-28H2,(H,56,70)(H4,49,51,61)(H4,50,52,62)(H3,53,57,63,67)(H3,54,58,64,68)
InChIKeyBWFFVYGVSIAQJW-UHFFFAOYSA-N
MW1004.05 g/mol
LogP2.48
Rot. Bonds19

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

3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 130284720) has the molecular formula C46H64Cl2N18O4 and a molecular weight of 1004.05 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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID130284720
Molecular FormulaC46H64Cl2N18O4
Molecular Weight1004.05 g/mol
Exact Mass1002.47
IUPAC Name3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CC1(CCc2ccccc2)CCN(C(=O)NCCCCNC(O)N2CCC(CCc3ccccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C46H64Cl2N18O4/c47-33-37(51)61-35(49)31(59-33)39(67)63-41(53)57-27-45(15-13-29-9-3-1-4-10-29)17-23-65(24-18-45)43(69)55-21-7-8-22-56-44(70)66-25-19-46(20-26-66,16-14-30-11-5-2-6-12-30)28-58-42(54)64-40(68)32-36(50)62-38(52)34(48)60-32/h1-6,9-12,43,55,69H,7-8,13-28H2,(H,56,70)(H4,49,51,61)(H4,50,52,62)(H3,53,57,63,67)(H3,54,58,64,68)
InChIKeyBWFFVYGVSIAQJW-UHFFFAOYSA-N
XLogP2.48
TPSA358.44 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.05
LogP ≤ 52.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]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'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 130284720) is 3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)NCCCCNC(O)N2CCC(CCc3ccccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is BWFFVYGVSIAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64Cl2N18O4/c47-33-37(51)61-35(49)31(59-33)39(67)63-41(53)57-27-45(15-13-29-9-3-1-4-10-29)17-23-65(24-18-45)43(69)55-21-7-8-22-56-44(70)66-25-19-46(20-26-66,16-14-30-11-5-2-6-12-30)28-58-42(54)64-40(68)32-36(50)62-38(52)34(48)60-32/h1-6,9-12,43,55,69H,7-8,13-28H2,(H,56,70)(H4,49,51,61)(H4,50,52,62)(H3,53,57,63,67)(H3,54,58,64,68).
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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[[1-[[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1004.05 g/mol, XLogP of 2.48, 19 rotatable bonds, 11 hydrogen bond donors, and 16 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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylamino]-hydroxymethyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 130284720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).