2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid

C23H30ClN9O4 — CID 135209783

About 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid

2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid (PubChem CID 135209783) has the molecular formula C23H30ClN9O4 and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid
• PubChem CID: 135209783
• Molecular Formula: C23H30ClN9O4
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid
• SMILES: N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)NCC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C23H30ClN9O4/c24-17-19(26)31-18(25)16(30-17)20(36)32-21(27)29-13-23(7-6-14-4-2-1-3-5-14)8-10-33(11-9-23)22(37)28-12-15(34)35/h1-5H,6-13H2,(H,28,37)(H,34,35)(H4,25,26,31)(H3,27,29,32,36)
• InChIKey: RDMHJGHQMMPSKS-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 214.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid (CID 135209783) is 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid is N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)NCC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid?

The InChIKey is RDMHJGHQMMPSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN9O4/c24-17-19(26)31-18(25)16(30-17)20(36)32-21(27)29-13-23(7-6-14-4-2-1-3-5-14)8-10-33(11-9-23)22(37)28-12-15(34)35/h1-5H,6-13H2,(H,28,37)(H,34,35)(H4,25,26,31)(H3,27,29,32,36).

What are the key properties of 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid?

2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid has a molecular weight of 532.01 g/mol, XLogP of 0.85, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 135209783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).