benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C36H42N8O5 — CID 67564126

About benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 67564126) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• PubChem CID: 67564126
• Molecular Formula: C36H42N8O5
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.33
• IUPAC Name: benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• SMILES: CC[C@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C36H42N8O5/c1-5-23(4)42-34(46)28-15-27(16-29(37)17-28)30-19-40-33(41-22(2)3)35(47)44(30)20-31(45)39-18-24-11-13-26(14-12-24)32(38)43-36(48)49-21-25-9-7-6-8-10-25/h6-17,19,22-23H,5,18,20-21,37H2,1-4H3,(H,39,45)(H,40,41)(H,42,46)(H2,38,43,48)/t23-/m0/s1
• InChIKey: MEYAIQIVECGCDW-QHCPKHFHSA-N
• XLogP: 4.20
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
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 benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The IUPAC name of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 67564126) is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

What is the SMILES notation for benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The canonical SMILES for benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is CC[C@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1.

What is the InChIKey of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The InChIKey is MEYAIQIVECGCDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H42N8O5/c1-5-23(4)42-34(46)28-15-27(16-29(37)17-28)30-19-40-33(41-22(2)3)35(47)44(30)20-31(45)39-18-24-11-13-26(14-12-24)32(38)43-36(48)49-21-25-9-7-6-8-10-25/h6-17,19,22-23H,5,18,20-21,37H2,1-4H3,(H,39,45)(H,40,41)(H,42,46)(H2,38,43,48)/t23-/m0/s1.

What are the key properties of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 666.78 g/mol, XLogP of 4.20, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 67564126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).