[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate

C30H37ClN6O5 — CID 118385436

About [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate

[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate (PubChem CID 118385436) has the molecular formula C30H37ClN6O5 and a molecular weight of 597.12 g/mol. Its IUPAC name is [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate
• PubChem CID: 118385436
• Molecular Formula: C30H37ClN6O5
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.25
• IUPAC Name: [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(CN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H37ClN6O5/c1-18-8-6-7-9-22(18)14-21(15-34-28(39)24-26(32)36-27(33)25(31)35-24)17-37(29(40)42-30(3,4)5)16-20-10-12-23(13-11-20)41-19(2)38/h6-13,21H,14-17H2,1-5H3,(H,34,39)(H4,32,33,36)
• InChIKey: UKGCVVINKVXHFL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 162.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate?

The IUPAC name of [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate (CID 118385436) is [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate.

What is the SMILES notation for [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate?

The canonical SMILES for [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccc(CN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate?

The InChIKey is UKGCVVINKVXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O5/c1-18-8-6-7-9-22(18)14-21(15-34-28(39)24-26(32)36-27(33)25(31)35-24)17-37(29(40)42-30(3,4)5)16-20-10-12-23(13-11-20)41-19(2)38/h6-13,21H,14-17H2,1-5H3,(H,34,39)(H4,32,33,36).

What are the key properties of [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate?

[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate has a molecular weight of 597.12 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 118385436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).