[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate

C70H105N21O12S — CID 59916812

About [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate

[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 59916812) has the molecular formula C70H105N21O12S and a molecular weight of 1464.81 g/mol. Its IUPAC name is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate
• PubChem CID: 59916812
• Molecular Formula: C70H105N21O12S
• Molecular Weight: 1464.81 g/mol
• Exact Mass: 1463.80
• IUPAC Name: [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]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)[C@@H](N)CSC1CC(=O)N(CCC(=O)OC[C@@H](CC)Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)C1=O)C(C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
• InChI: InChI=1S/C70H105N21O12S/c1-9-40(6)56(66(100)84-48(24-17-18-29-71)64(98)86-57(41(7)10-2)67(101)85-51(62(96)76-8)32-43-35-78-47-23-16-15-22-45(43)47)87-65(99)50(26-27-53(73)92)83-63(97)49(25-19-30-77-69(74)75)82-61(95)46(72)37-104-52-33-54(93)90(68(52)102)31-28-55(94)103-36-44(11-3)81-70-88-59(79-34-42-20-13-12-14-21-42)58-60(89-70)91(38-80-58)39(4)5/h12-16,20-23,35,38-41,44,46,48-52,56-57,78H,9-11,17-19,24-34,36-37,71-72H2,1-8H3,(H2,73,92)(H,76,96)(H,82,95)(H,83,97)(H,84,100)(H,85,101)(H,86,98)(H,87,99)(H4,74,75,77)(H2,79,81,88,89)/t40?,41?,44-,46+,48+,49+,50+,51+,52?,56+,57+/m1/s1
• InChIKey: VEXRIKNWEBEEPZ-ZCGSICGASA-N
• XLogP: 1.25
• TPSA: 510.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.81
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The IUPAC name of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate (CID 59916812) is [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate.

What is the SMILES notation for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The canonical SMILES for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]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)[C@@H](N)CSC1CC(=O)N(CCC(=O)OC[C@@H](CC)Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)C1=O)C(C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC.

What is the InChIKey of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The InChIKey is VEXRIKNWEBEEPZ-ZCGSICGASA-N. The full InChI is InChI=1S/C70H105N21O12S/c1-9-40(6)56(66(100)84-48(24-17-18-29-71)64(98)86-57(41(7)10-2)67(101)85-51(62(96)76-8)32-43-35-78-47-23-16-15-22-45(43)47)87-65(99)50(26-27-53(73)92)83-63(97)49(25-19-30-77-69(74)75)82-61(95)46(72)37-104-52-33-54(93)90(68(52)102)31-28-55(94)103-36-44(11-3)81-70-88-59(79-34-42-20-13-12-14-21-42)58-60(89-70)91(38-80-58)39(4)5/h12-16,20-23,35,38-41,44,46,48-52,56-57,78H,9-11,17-19,24-34,36-37,71-72H2,1-8H3,(H2,73,92)(H,76,96)(H,82,95)(H,83,97)(H,84,100)(H,85,101)(H,86,98)(H,87,99)(H4,74,75,77)(H2,79,81,88,89)/t40?,41?,44-,46+,48+,49+,50+,51+,52?,56+,57+/m1/s1.

What are the key properties of [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

[(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 1464.81 g/mol, XLogP of 1.25, 45 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butyl] 3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 59916812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).