benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

C33H33N7O7 — CID 72646137

About benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 72646137) has the molecular formula C33H33N7O7 and a molecular weight of 639.67 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• PubChem CID: 72646137
• Molecular Formula: C33H33N7O7
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.24
• IUPAC Name: benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• SMILES: CCOc1cc(-c2cnc(NC3CC3)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H33N7O7/c1-2-46-27-15-24(14-26(16-27)40(44)45)28-18-36-31(37-25-12-13-25)32(42)39(28)19-29(41)35-17-21-8-10-23(11-9-21)30(34)38-33(43)47-20-22-6-4-3-5-7-22/h3-11,14-16,18,25H,2,12-13,17,19-20H2,1H3,(H,35,41)(H,36,37)(H2,34,38,43)
• InChIKey: MIXXDQAFSZRKOT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 193.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The IUPAC name of benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 72646137) is benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate.

What is the SMILES notation for benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The canonical SMILES for benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is CCOc1cc(-c2cnc(NC3CC3)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)cc([N+](=O)[O-])c1.

What is the InChIKey of benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The InChIKey is MIXXDQAFSZRKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O7/c1-2-46-27-15-24(14-26(16-27)40(44)45)28-18-36-31(37-25-12-13-25)32(42)39(28)19-29(41)35-17-21-8-10-23(11-9-21)30(34)38-33(43)47-20-22-6-4-3-5-7-22/h3-11,14-16,18,25H,2,12-13,17,19-20H2,1H3,(H,35,41)(H,36,37)(H2,34,38,43).

What are the key properties of benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 639.67 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[amino-[4-[[[2-[3-(cyclopropylamino)-6-(3-ethoxy-5-nitrophenyl)-2-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 72646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).