3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate

C38H50N8O5 — CID 142232104

About 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate

3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate (PubChem CID 142232104) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate
• PubChem CID: 142232104
• Molecular Formula: C38H50N8O5
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.39
• IUPAC Name: 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate
• SMILES: CC[C@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C)cc2)c1.O=COCC1=CCCC=C1
• InChI: InChI=1S/C30H40N8O3.C8H10O2/c1-7-18(2)36-28(40)22-12-21(13-23(31)14-22)24-16-35-27(37-30(3,4)5)29(41)38(24)17-25(39)34-15-19-8-10-20(11-9-19)26(32)33-6;9-7-10-6-8-4-2-1-3-5-8/h8-14,16,18H,7,15,17,31H2,1-6H3,(H2,32,33)(H,34,39)(H,35,37)(H,36,40);2,4-5,7H,1,3,6H2/t18-;/m0./s1
• InChIKey: OJWHUHSLASITOW-FERBBOLQSA-N
• XLogP: 4.32
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate?

The IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate (CID 142232104) is 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate.

What is the SMILES notation for 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate?

The canonical SMILES for 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate is CC[C@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C)cc2)c1.O=COCC1=CCCC=C1.

What is the InChIKey of 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate?

The InChIKey is OJWHUHSLASITOW-FERBBOLQSA-N. The full InChI is InChI=1S/C30H40N8O3.C8H10O2/c1-7-18(2)36-28(40)22-12-21(13-23(31)14-22)24-16-35-27(37-30(3,4)5)29(41)38(24)17-25(39)34-15-19-8-10-20(11-9-19)26(32)33-6;9-7-10-6-8-4-2-1-3-5-8/h8-14,16,18H,7,15,17,31H2,1-6H3,(H2,32,33)(H,34,39)(H,35,37)(H,36,40);2,4-5,7H,1,3,6H2/t18-;/m0./s1.

What are the key properties of 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate?

3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate has a molecular weight of 698.87 g/mol, XLogP of 4.32, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-butan-2-yl]-5-[5-(tert-butylamino)-1-[2-[[4-(N'-methylcarbamimidoyl)phenyl]methylamino]-2-oxoethyl]-6-oxopyrazin-2-yl]benzamide;cyclohexa-1,5-dien-1-ylmethyl formate is sourced from PubChem (CID 142232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).