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

C44H55ClN16O7 — CID 58886685

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

(2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 58886685) has the molecular formula C44H55ClN16O7 and a molecular weight of 955.48 g/mol. Its IUPAC name is (2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58886685
• Molecular Formula: C44H55ClN16O7
• Molecular Weight: 955.48 g/mol
• Exact Mass: 954.41
• IUPAC Name: (2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=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/C44H55ClN16O7/c1-23(2)32(21-62)55-44-58-38(35-39(59-44)61(22-51-35)24(3)4)53-26-8-11-29(30(45)18-26)41(65)49-15-17-68-16-14-48-33(63)13-12-31(42(66)67)54-40(64)25-6-9-28(10-7-25)60(5)20-27-19-50-37-34(52-27)36(46)56-43(47)57-37/h6-11,18-19,22-24,31-32,62H,12-17,20-21H2,1-5H3,(H,48,63)(H,49,65)(H,54,64)(H,66,67)(H2,53,55,58,59)(H4,46,47,50,56,57)/t31-,32-/m0/s1
• InChIKey: QWRFEHUJEQYVTC-ACHIHNKUSA-N
• XLogP: 3.29
• TPSA: 328.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 58886685) is (2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=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-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is QWRFEHUJEQYVTC-ACHIHNKUSA-N. The full InChI is InChI=1S/C44H55ClN16O7/c1-23(2)32(21-62)55-44-58-38(35-39(59-44)61(22-51-35)24(3)4)53-26-8-11-29(30(45)18-26)41(65)49-15-17-68-16-14-48-33(63)13-12-31(42(66)67)54-40(64)25-6-9-28(10-7-25)60(5)20-27-19-50-37-34(52-27)36(46)56-43(47)57-37/h6-11,18-19,22-24,31-32,62H,12-17,20-21H2,1-5H3,(H,48,63)(H,49,65)(H,54,64)(H,66,67)(H2,53,55,58,59)(H4,46,47,50,56,57)/t31-,32-/m0/s1.

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

(2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 955.48 g/mol, XLogP of 3.29, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58886685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).