tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C33H42N8O6 — CID 90352970

About tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 90352970) has the molecular formula C33H42N8O6 and a molecular weight of 646.75 g/mol. Its IUPAC name is tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 90352970
• Molecular Formula: C33H42N8O6
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.32
• IUPAC Name: tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc4ccccc4)cc3)c2n1
• InChI: InChI=1S/C33H42N8O6/c1-5-6-18-35-30-39-27(34)26-28(40-30)41(31(44)38-26)19-21-12-14-23(15-13-21)36-29(43)24(16-17-25(42)47-33(2,3)4)37-32(45)46-20-22-10-8-7-9-11-22/h7-15,24H,5-6,16-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,44)(H3,34,35,39,40)/t24-/m0/s1
• InChIKey: VBRNOLRHVRFQBT-DEOSSOPVSA-N
• XLogP: 4.32
• TPSA: 195.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 90352970) is tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc4ccccc4)cc3)c2n1.

What is the InChIKey of tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is VBRNOLRHVRFQBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42N8O6/c1-5-6-18-35-30-39-27(34)26-28(40-30)41(31(44)38-26)19-21-12-14-23(15-13-21)36-29(43)24(16-17-25(42)47-33(2,3)4)37-32(45)46-20-22-10-8-7-9-11-22/h7-15,24H,5-6,16-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,44)(H3,34,35,39,40)/t24-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 646.75 g/mol, XLogP of 4.32, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 90352970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).