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

C30H36ClN9O4 — CID 169109746

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

(2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid (PubChem CID 169109746) has the molecular formula C30H36ClN9O4 and a molecular weight of 622.13 g/mol. Its IUPAC name is (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid
• PubChem CID: 169109746
• Molecular Formula: C30H36ClN9O4
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.26
• IUPAC Name: (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N3CCNC[C@@H]3C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C30H36ClN9O4/c31-25-27(33)38-26(32)24(37-25)28(42)39-30(34)36-14-2-1-3-18-4-9-20(10-5-18)21-11-6-19(7-12-21)8-13-23(41)40-16-15-35-17-22(40)29(43)44/h4-7,9-12,22,35H,1-3,8,13-17H2,(H,43,44)(H4,32,33,38)(H3,34,36,39,42)/t22-/m1/s1
• InChIKey: LZBJJHJUNUJVOZ-JOCHJYFZSA-N
• XLogP: 1.85
• TPSA: 214.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid (CID 169109746) is (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid.

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

The canonical SMILES for (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N3CCNC[C@@H]3C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is LZBJJHJUNUJVOZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36ClN9O4/c31-25-27(33)38-26(32)24(37-25)28(42)39-30(34)36-14-2-1-3-18-4-9-20(10-5-18)21-11-6-19(7-12-21)8-13-23(41)40-16-15-35-17-22(40)29(43)44/h4-7,9-12,22,35H,1-3,8,13-17H2,(H,43,44)(H4,32,33,38)(H3,34,36,39,42)/t22-/m1/s1.

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

(2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid has a molecular weight of 622.13 g/mol, XLogP of 1.85, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 169109746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).