benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate

C35H47N7O6 — CID 59156395

About benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate

benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate (PubChem CID 59156395) has the molecular formula C35H47N7O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate
• PubChem CID: 59156395
• Molecular Formula: C35H47N7O6
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.36
• IUPAC Name: benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate
• SMILES: CCCCNc1nc(C(=O)CCCNC(=O)OCc2ccccc2)c(NCCCNC(=O)OCc2ccccc2)nc1C(=O)NCCC
• InChI: InChI=1S/C35H47N7O6/c1-3-5-20-36-32-30(33(44)38-19-4-2)42-31(37-22-13-23-40-35(46)48-25-27-16-10-7-11-17-27)29(41-32)28(43)18-12-21-39-34(45)47-24-26-14-8-6-9-15-26/h6-11,14-17H,3-5,12-13,18-25H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)(H,40,46)
• InChIKey: LGZGPHPRDCQJDC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 172.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate?

The IUPAC name of benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate (CID 59156395) is benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate is CCCCNc1nc(C(=O)CCCNC(=O)OCc2ccccc2)c(NCCCNC(=O)OCc2ccccc2)nc1C(=O)NCCC.

What is the InChIKey of benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate?

The InChIKey is LGZGPHPRDCQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O6/c1-3-5-20-36-32-30(33(44)38-19-4-2)42-31(37-22-13-23-40-35(46)48-25-27-16-10-7-11-17-27)29(41-32)28(43)18-12-21-39-34(45)47-24-26-14-8-6-9-15-26/h6-11,14-17H,3-5,12-13,18-25H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)(H,40,46).

What are the key properties of benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate?

benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate has a molecular weight of 661.80 g/mol, XLogP of 5.45, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 59156395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).