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

C35H41N7O4S — CID 72646114

About benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 72646114) has the molecular formula C35H41N7O4S and a molecular weight of 655.83 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• PubChem CID: 72646114
• Molecular Formula: C35H41N7O4S
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.29
• IUPAC Name: benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
• SMILES: CC(C)CSc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C35H41N7O4S/c1-22(2)21-47-29-15-27(14-28(36)16-29)30-18-39-33(40-23(3)4)34(44)42(30)19-31(43)38-17-24-10-12-26(13-11-24)32(37)41-35(45)46-20-25-8-6-5-7-9-25/h5-16,18,22-23H,17,19-21,36H2,1-4H3,(H,38,43)(H,39,40)(H2,37,41,45)
• InChIKey: KOCXYOCGWBISIS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 166.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
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-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate (CID 72646114) is benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is CC(C)CSc1cc(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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate?

The InChIKey is KOCXYOCGWBISIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4S/c1-22(2)21-47-29-15-27(14-28(36)16-29)30-18-39-33(40-23(3)4)34(44)42(30)19-31(43)38-17-24-10-12-26(13-11-24)32(37)41-35(45)46-20-25-8-6-5-7-9-25/h5-16,18,22-23H,17,19-21,36H2,1-4H3,(H,38,43)(H,39,40)(H2,37,41,45).

What are the key properties of benzyl N-[amino-[4-[[[2-[6-[3-amino-5-(2-methylpropylsulfanyl)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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 655.83 g/mol, XLogP of 5.42, 13 rotatable bonds, 4 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-(2-methylpropylsulfanyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 72646114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).