2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate

C31H45ClN8O7 — CID 158545866

About 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate

2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate (PubChem CID 158545866) has the molecular formula C31H45ClN8O7 and a molecular weight of 677.20 g/mol. Its IUPAC name is 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate
• PubChem CID: 158545866
• Molecular Formula: C31H45ClN8O7
• Molecular Weight: 677.20 g/mol
• Exact Mass: 676.31
• IUPAC Name: 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate
• SMILES: CCOC(=O)NC1CCC(CC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)CC1
• InChI: InChI=1S/C31H45ClN8O7/c1-2-45-31(43)37-22-10-6-21(7-11-22)19-24(41)47-18-16-44-15-17-46-23-12-8-20(9-13-23)5-3-4-14-36-30(35)40-29(42)25-27(33)39-28(34)26(32)38-25/h8-9,12-13,21-22H,2-7,10-11,14-19H2,1H3,(H,37,43)(H4,33,34,39)(H3,35,36,40,42)
• InChIKey: DWBBQGPDQAACGR-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 228.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.20
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate?

The IUPAC name of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate (CID 158545866) is 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate.

What is the SMILES notation for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate?

The canonical SMILES for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate is CCOC(=O)NC1CCC(CC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)CC1.

What is the InChIKey of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate?

The InChIKey is DWBBQGPDQAACGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN8O7/c1-2-45-31(43)37-22-10-6-21(7-11-22)19-24(41)47-18-16-44-15-17-46-23-12-8-20(9-13-23)5-3-4-14-36-30(35)40-29(42)25-27(33)39-28(34)26(32)38-25/h8-9,12-13,21-22H,2-7,10-11,14-19H2,1H3,(H,37,43)(H4,33,34,39)(H3,35,36,40,42).

What are the key properties of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate?

2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate has a molecular weight of 677.20 g/mol, XLogP of 3.00, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl 2-[4-(ethoxycarbonylamino)cyclohexyl]acetate is sourced from PubChem (CID 158545866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).