methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate

C31H38ClN9O4 — CID 169109742

About methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate

methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate (PubChem CID 169109742) has the molecular formula C31H38ClN9O4 and a molecular weight of 636.16 g/mol. Its IUPAC name is methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate
• PubChem CID: 169109742
• Molecular Formula: C31H38ClN9O4
• Molecular Weight: 636.16 g/mol
• Exact Mass: 635.27
• IUPAC Name: methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate
• SMILES: COC(=O)[C@H]1CNCCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C31H38ClN9O4/c1-45-30(44)23-18-36-16-17-41(23)24(42)14-9-20-7-12-22(13-8-20)21-10-5-19(6-11-21)4-2-3-15-37-31(35)40-29(43)25-27(33)39-28(34)26(32)38-25/h5-8,10-13,23,36H,2-4,9,14-18H2,1H3,(H4,33,34,39)(H3,35,37,40,43)/t23-/m1/s1
• InChIKey: ZVYIHOLYSHGHRG-HSZRJFAPSA-N
• XLogP: 1.93
• TPSA: 203.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.16
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate (CID 169109742) is methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate is COC(=O)[C@H]1CNCCN1C(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.

What is the InChIKey of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate?

The InChIKey is ZVYIHOLYSHGHRG-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38ClN9O4/c1-45-30(44)23-18-36-16-17-41(23)24(42)14-9-20-7-12-22(13-8-20)21-10-5-19(6-11-21)4-2-3-15-37-31(35)40-29(43)25-27(33)39-28(34)26(32)38-25/h5-8,10-13,23,36H,2-4,9,14-18H2,1H3,(H4,33,34,39)(H3,35,37,40,43)/t23-/m1/s1.

What are the key properties of methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate?

methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate has a molecular weight of 636.16 g/mol, XLogP of 1.93, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylate is sourced from PubChem (CID 169109742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).