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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

C47H65ClN18O4 — CID 118535287

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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)N/C(N)=N/CC2(CCc3ccccc3)CCN(C(=O)NCCCCNC(=O)N3CCC(CCc4ccccc4)(C/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)c(N)nc1N
InChIInChI=1S/C47H65ClN18O4/c1-30-36(49)61-37(50)33(59-30)40(67)63-42(53)57-28-46(16-14-31-10-4-2-5-11-31)18-24-65(25-19-46)44(69)55-22-8-9-23-56-45(70)66-26-20-47(21-27-66,17-15-32-12-6-3-7-13-32)29-58-43(54)64-41(68)34-38(51)62-39(52)35(48)60-34/h2-7,10-13H,8-9,14-29H2,1H3,(H,55,69)(H,56,70)(H4,49,50,61)(H4,51,52,62)(H3,53,57,63,67)(H3,54,58,64,68)
InChIKeyZJTCVNGUFIEYHD-UHFFFAOYSA-N
MW981.61 g/mol
LogP2.98
Rot. Bonds17

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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (PubChem CID 118535287) has the molecular formula C47H65ClN18O4 and a molecular weight of 981.61 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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
PubChem CID118535287
Molecular FormulaC47H65ClN18O4
Molecular Weight981.61 g/mol
Exact Mass980.51
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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1nc(C(=O)N/C(N)=N/CC2(CCc3ccccc3)CCN(C(=O)NCCCCNC(=O)N3CCC(CCc4ccccc4)(C/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)c(N)nc1N
InChIInChI=1S/C47H65ClN18O4/c1-30-36(49)61-37(50)33(59-30)40(67)63-42(53)57-28-46(16-14-31-10-4-2-5-11-31)18-24-65(25-19-46)44(69)55-22-8-9-23-56-45(70)66-26-20-47(21-27-66,17-15-32-12-6-3-7-13-32)29-58-43(54)64-41(68)34-38(51)62-39(52)35(48)60-34/h2-7,10-13H,8-9,14-29H2,1H3,(H,55,69)(H,56,70)(H4,49,50,61)(H4,51,52,62)(H3,53,57,63,67)(H3,54,58,64,68)
InChIKeyZJTCVNGUFIEYHD-UHFFFAOYSA-N
XLogP2.98
TPSA355.28 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.61
LogP ≤ 52.98
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'-[[1-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (CID 118535287) 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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is Cc1nc(C(=O)N/C(N)=N/CC2(CCc3ccccc3)CCN(C(=O)NCCCCNC(=O)N3CCC(CCc4ccccc4)(C/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The InChIKey is ZJTCVNGUFIEYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65ClN18O4/c1-30-36(49)61-37(50)33(59-30)40(67)63-42(53)57-28-46(16-14-31-10-4-2-5-11-31)18-24-65(25-19-46)44(69)55-22-8-9-23-56-45(70)66-26-20-47(21-27-66,17-15-32-12-6-3-7-13-32)29-58-43(54)64-41(68)34-38(51)62-39(52)35(48)60-34/h2-7,10-13H,8-9,14-29H2,1H3,(H,55,69)(H,56,70)(H4,49,50,61)(H4,51,52,62)(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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-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]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 981.61 g/mol, XLogP of 2.98, 17 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]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butylcarbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 118535287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).