[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate

C31H40N8O5 — CID 72644198

About [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate

[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate (PubChem CID 72644198) has the molecular formula C31H40N8O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate.

Molecular Properties

• Compound Name: [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate
• PubChem CID: 72644198
• Molecular Formula: C31H40N8O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.31
• IUPAC Name: [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate
• SMILES: CC(C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=NOC(=O)C(C)C)cc2)c1
• InChI: InChI=1S/C31H40N8O5/c1-17(2)31(43)44-38-27(33)21-9-7-20(8-10-21)14-34-26(40)16-39-25(15-35-28(30(39)42)36-18(3)4)22-11-23(13-24(32)12-22)29(41)37-19(5)6/h7-13,15,17-19H,14,16,32H2,1-6H3,(H2,33,38)(H,34,40)(H,35,36)(H,37,41)
• InChIKey: WGXSLEKKTBMHRV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate?

The IUPAC name of [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate (CID 72644198) is [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate.

What is the SMILES notation for [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate?

The canonical SMILES for [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate is CC(C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=NOC(=O)C(C)C)cc2)c1.

What is the InChIKey of [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate?

The InChIKey is WGXSLEKKTBMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5/c1-17(2)31(43)44-38-27(33)21-9-7-20(8-10-21)14-34-26(40)16-39-25(15-35-28(30(39)42)36-18(3)4)22-11-23(13-24(32)12-22)29(41)37-19(5)6/h7-13,15,17-19H,14,16,32H2,1-6H3,(H2,33,38)(H,34,40)(H,35,36)(H,37,41).

What are the key properties of [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate?

[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate has a molecular weight of 604.71 g/mol, XLogP of 2.59, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate is sourced from PubChem (CID 72644198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).