3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide

C50H68Cl2N16O4 — CID 149287225

About 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 149287225) has the molecular formula C50H68Cl2N16O4 and a molecular weight of 1028.11 g/mol. Its IUPAC name is 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 149287225
• Molecular Formula: C50H68Cl2N16O4
• Molecular Weight: 1028.11 g/mol
• Exact Mass: 1026.50
• IUPAC Name: 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: [H]/N=C(/CCC1(CCc2ccccc2)CCN(C(=O)CCCCCCCNC(=O)N2CCC(CCc3ccccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C50H68Cl2N16O4/c51-39-43(56)64-41(54)37(62-39)45(70)61-35(53)19-22-49(20-17-33-12-6-4-7-13-33)23-28-67(29-24-49)36(69)16-10-2-1-3-11-27-59-48(72)68-30-25-50(26-31-68,21-18-34-14-8-5-9-15-34)32-60-47(58)66-46(71)38-42(55)65-44(57)40(52)63-38/h4-9,12-15H,1-3,10-11,16-32H2,(H,59,72)(H2,53,61,70)(H4,54,56,64)(H4,55,57,65)(H3,58,60,66,71)
• InChIKey: XUDDMNLQUOISLY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 328.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.11
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide (CID 149287225) is 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide is [H]/N=C(/CCC1(CCc2ccccc2)CCN(C(=O)CCCCCCCNC(=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-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is XUDDMNLQUOISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68Cl2N16O4/c51-39-43(56)64-41(54)37(62-39)45(70)61-35(53)19-22-49(20-17-33-12-6-4-7-13-33)23-28-67(29-24-49)36(69)16-10-2-1-3-11-27-59-48(72)68-30-25-50(26-31-68,21-18-34-14-8-5-9-15-34)32-60-47(58)66-46(71)38-42(55)65-44(57)40(52)63-38/h4-9,12-15H,1-3,10-11,16-32H2,(H,59,72)(H2,53,61,70)(H4,54,56,64)(H4,55,57,65)(H3,58,60,66,71).

What are the key properties of 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1028.11 g/mol, XLogP of 6.14, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[3-[1-[8-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]octanoyl]-4-(2-phenylethyl)piperidin-4-yl]propanimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 149287225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).