3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate

C58H95N19O11 — CID 58583712

About 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate

3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 58583712) has the molecular formula C58H95N19O11 and a molecular weight of 1234.52 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate
• PubChem CID: 58583712
• Molecular Formula: C58H95N19O11
• Molecular Weight: 1234.52 g/mol
• Exact Mass: 1233.75
• IUPAC Name: 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCNC(=O)CCC(=O)NCCC(=O)OCCCNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)CC)C(=O)NC
• InChI: InChI=1S/C58H95N19O11/c1-8-36(5)47(55(86)63-7)73-53(84)40(19-13-14-27-59)72-56(87)48(37(6)9-2)74-54(85)41(21-22-42(60)78)71-52(83)39(20-15-28-66-57(61)62)70-45(81)25-30-64-43(79)23-24-44(80)65-31-26-46(82)88-32-16-29-67-58-75-50(68-33-38-17-11-10-12-18-38)49-51(76-58)77(34-69-49)35(3)4/h10-12,17-18,34-37,39-41,47-48H,8-9,13-16,19-33,59H2,1-7H3,(H2,60,78)(H,63,86)(H,64,79)(H,65,80)(H,70,81)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H4,61,62,66)(H2,67,68,75,76)/t36?,37?,39-,40-,41-,47-,48-/m0/s1
• InChIKey: SDICOFUFNONISN-WDWNTGNOSA-N
• XLogP: -0.13
• TPSA: 460.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.52
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate?

The IUPAC name of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate (CID 58583712) is 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate.

What is the SMILES notation for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate?

The canonical SMILES for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate is CCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCNC(=O)CCC(=O)NCCC(=O)OCCCNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(C)CC)C(=O)NC.

What is the InChIKey of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate?

The InChIKey is SDICOFUFNONISN-WDWNTGNOSA-N. The full InChI is InChI=1S/C58H95N19O11/c1-8-36(5)47(55(86)63-7)73-53(84)40(19-13-14-27-59)72-56(87)48(37(6)9-2)74-54(85)41(21-22-42(60)78)71-52(83)39(20-15-28-66-57(61)62)70-45(81)25-30-64-43(79)23-24-44(80)65-31-26-46(82)88-32-16-29-67-58-75-50(68-33-38-17-11-10-12-18-38)49-51(76-58)77(34-69-49)35(3)4/h10-12,17-18,34-37,39-41,47-48H,8-9,13-16,19-33,59H2,1-7H3,(H2,60,78)(H,63,86)(H,64,79)(H,65,80)(H,70,81)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H4,61,62,66)(H2,67,68,75,76)/t36?,37?,39-,40-,41-,47-,48-/m0/s1.

What are the key properties of 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate?

3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 1234.52 g/mol, XLogP of -0.13, 43 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propyl 3-[[4-[[3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 58583712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).