(2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C48H63ClN16O9 — CID 58886702

About (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 58886702) has the molecular formula C48H63ClN16O9 and a molecular weight of 1043.59 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58886702
• Molecular Formula: C48H63ClN16O9
• Molecular Weight: 1043.59 g/mol
• Exact Mass: 1042.47
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C48H63ClN16O9/c1-27(2)36(25-66)59-48-62-42(39-43(63-48)65(26-55-39)28(3)4)57-30-8-11-33(34(49)22-30)45(69)53-15-17-73-19-21-74-20-18-72-16-14-52-37(67)13-12-35(46(70)71)58-44(68)29-6-9-32(10-7-29)64(5)24-31-23-54-41-38(56-31)40(50)60-47(51)61-41/h6-11,22-23,26-28,35-36,66H,12-21,24-25H2,1-5H3,(H,52,67)(H,53,69)(H,58,68)(H,70,71)(H2,57,59,62,63)(H4,50,51,54,60,61)/t35-,36?/m0/s1
• InChIKey: CCZABAGBRWCDFB-TYIYNAFKSA-N
• XLogP: 3.33
• TPSA: 347.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 58886702) is (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is CCZABAGBRWCDFB-TYIYNAFKSA-N. The full InChI is InChI=1S/C48H63ClN16O9/c1-27(2)36(25-66)59-48-62-42(39-43(63-48)65(26-55-39)28(3)4)57-30-8-11-33(34(49)22-30)45(69)53-15-17-73-19-21-74-20-18-72-16-14-52-37(67)13-12-35(46(70)71)58-44(68)29-6-9-32(10-7-29)64(5)24-31-23-54-41-38(56-31)40(50)60-47(51)61-41/h6-11,22-23,26-28,35-36,66H,12-21,24-25H2,1-5H3,(H,52,67)(H,53,69)(H,58,68)(H,70,71)(H2,57,59,62,63)(H4,50,51,54,60,61)/t35-,36?/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1043.59 g/mol, XLogP of 3.33, 29 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58886702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).