2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid

C19H27ClN8O6 — CID 146807718

About 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid

2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid (PubChem CID 146807718) has the molecular formula C19H27ClN8O6 and a molecular weight of 498.93 g/mol. Its IUPAC name is 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 146807718
• Molecular Formula: C19H27ClN8O6
• Molecular Weight: 498.93 g/mol
• Exact Mass: 498.17
• IUPAC Name: 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid
• SMILES: N/C(=N\C1CCC(CC(=O)CN(CC(=O)O)CC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C19H27ClN8O6/c20-15-17(22)26-16(21)14(25-15)18(34)27-19(23)24-10-3-1-9(2-4-10)5-11(29)6-28(7-12(30)31)8-13(32)33/h9-10H,1-8H2,(H,30,31)(H,32,33)(H4,21,22,26)(H3,23,24,27,34)
• InChIKey: RZLHUBRYDXSKRP-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 240.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid (CID 146807718) is 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid is N/C(=N\C1CCC(CC(=O)CN(CC(=O)O)CC(=O)O)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is RZLHUBRYDXSKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN8O6/c20-15-17(22)26-16(21)14(25-15)18(34)27-19(23)24-10-3-1-9(2-4-10)5-11(29)6-28(7-12(30)31)8-13(32)33/h9-10H,1-8H2,(H,30,31)(H,32,33)(H4,21,22,26)(H3,23,24,27,34).

What are the key properties of 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid?

2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 498.93 g/mol, XLogP of -0.67, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 146807718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).