(2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C52H71ClN16O11 — CID 58886703

IUPAC(2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C52H71ClN16O11/c1-31(2)40(29-70)63-52-66-46(43-47(67-52)69(30-59-43)32(3)4)61-34-8-11-37(38(53)26-34)49(73)57-15-17-77-19-21-79-23-25-80-24-22-78-20-18-76-16-14-56-41(71)13-12-39(50(74)75)62-48(72)33-6-9-36(10-7-33)68(5)28-35-27-58-45-42(60-35)44(54)64-51(55)65-45/h6-11,26-27,30-32,39-40,70H,12-25,28-29H2,1-5H3,(H,56,71)(H,57,73)(H,62,72)(H,74,75)(H2,61,63,66,67)(H4,54,55,58,64,65)/t39-,40?/m0/s1
InChIKeyZVXBJSOSCINZBM-KLBOFATRSA-N
MW1131.69 g/mol
LogP3.36
Rot. Bonds35

About (2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 58886703) has the molecular formula C52H71ClN16O11 and a molecular weight of 1131.69 g/mol. Its IUPAC name is (2S)-5-[2-[2-[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]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-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID58886703
Molecular FormulaC52H71ClN16O11
Molecular Weight1131.69 g/mol
Exact Mass1130.52
IUPAC Name(2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C52H71ClN16O11/c1-31(2)40(29-70)63-52-66-46(43-47(67-52)69(30-59-43)32(3)4)61-34-8-11-37(38(53)26-34)49(73)57-15-17-77-19-21-79-23-25-80-24-22-78-20-18-76-16-14-56-41(71)13-12-39(50(74)75)62-48(72)33-6-9-36(10-7-33)68(5)28-35-27-58-45-42(60-35)44(54)64-51(55)65-45/h6-11,26-27,30-32,39-40,70H,12-25,28-29H2,1-5H3,(H,56,71)(H,57,73)(H,62,72)(H,74,75)(H2,61,63,66,67)(H4,54,55,58,64,65)/t39-,40?/m0/s1
InChIKeyZVXBJSOSCINZBM-KLBOFATRSA-N
XLogP3.36
TPSA365.48 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.69
LogP ≤ 53.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[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]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-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 58886703) is (2S)-5-[2-[2-[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]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-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]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-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCOCCNC(=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-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZVXBJSOSCINZBM-KLBOFATRSA-N. The full InChI is InChI=1S/C52H71ClN16O11/c1-31(2)40(29-70)63-52-66-46(43-47(67-52)69(30-59-43)32(3)4)61-34-8-11-37(38(53)26-34)49(73)57-15-17-77-19-21-79-23-25-80-24-22-78-20-18-76-16-14-56-41(71)13-12-39(50(74)75)62-48(72)33-6-9-36(10-7-33)68(5)28-35-27-58-45-42(60-35)44(54)64-51(55)65-45/h6-11,26-27,30-32,39-40,70H,12-25,28-29H2,1-5H3,(H,56,71)(H,57,73)(H,62,72)(H,74,75)(H2,61,63,66,67)(H4,54,55,58,64,65)/t39-,40?/m0/s1.
What are the key properties of (2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1131.69 g/mol, XLogP of 3.36, 35 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58886703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).