[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid

C30H38N8O5 — CID 173225171

About [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid

[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid (PubChem CID 173225171) has the molecular formula C30H38N8O5 and a molecular weight of 590.69 g/mol. Its IUPAC name is [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid
• PubChem CID: 173225171
• Molecular Formula: C30H38N8O5
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.30
• IUPAC Name: [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid
• SMILES: [H]/N=C(\NC(=O)O)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)(C)C)c2=O)cc1
• InChI: InChI=1S/C30H38N8O5/c1-6-17(2)35-27(40)21-11-20(12-22(31)13-21)23-15-34-26(37-30(3,4)5)28(41)38(23)16-24(39)33-14-18-7-9-19(10-8-18)25(32)36-29(42)43/h7-13,15,17H,6,14,16,31H2,1-5H3,(H2,32,36)(H,33,39)(H,34,37)(H,35,40)(H,42,43)/t17-/m1/s1
• InChIKey: YYULZGGWTNGJJN-QGZVFWFLSA-N
• XLogP: 3.14
• TPSA: 204.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid?

The IUPAC name of [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid (CID 173225171) is [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid.

What is the SMILES notation for [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid?

The canonical SMILES for [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)(C)C)c2=O)cc1.

What is the InChIKey of [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid?

The InChIKey is YYULZGGWTNGJJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H38N8O5/c1-6-17(2)35-27(40)21-11-20(12-22(31)13-21)23-15-34-26(37-30(3,4)5)28(41)38(23)16-24(39)33-14-18-7-9-19(10-8-18)25(32)36-29(42)43/h7-13,15,17H,6,14,16,31H2,1-5H3,(H2,32,36)(H,33,39)(H,34,37)(H,35,40)(H,42,43)/t17-/m1/s1.

What are the key properties of [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid?

[4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid has a molecular weight of 590.69 g/mol, XLogP of 3.14, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3-(tert-butylamino)-2-oxopyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 173225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).