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

C53H73ClN16O11 — CID 58886707

IUPAC5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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(N(C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C53H73ClN16O11/c1-32(2)41(30-71)63-53-66-47(44-48(67-53)70(31-60-44)33(3)4)69(6)37-11-12-38(39(54)27-37)50(74)58-16-18-78-20-22-80-24-26-81-25-23-79-21-19-77-17-15-57-42(72)14-13-40(51(75)76)62-49(73)34-7-9-36(10-8-34)68(5)29-35-28-59-46-43(61-35)45(55)64-52(56)65-46/h7-12,27-28,31-33,40-41,71H,13-26,29-30H2,1-6H3,(H,57,72)(H,58,74)(H,62,73)(H,75,76)(H,63,66,67)(H4,55,56,59,64,65)
InChIKeyMTXMWBNZRHZXEN-UHFFFAOYSA-N
MW1145.72 g/mol
LogP3.38
Rot. Bonds35

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

5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 58886707) has the molecular formula C53H73ClN16O11 and a molecular weight of 1145.72 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 Name5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID58886707
Molecular FormulaC53H73ClN16O11
Molecular Weight1145.72 g/mol
Exact Mass1144.53
IUPAC Name5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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(N(C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C53H73ClN16O11/c1-32(2)41(30-71)63-53-66-47(44-48(67-53)70(31-60-44)33(3)4)69(6)37-11-12-38(39(54)27-37)50(74)58-16-18-78-20-22-80-24-26-81-25-23-79-21-19-77-17-15-57-42(72)14-13-40(51(75)76)62-49(73)34-7-9-36(10-8-34)68(5)29-35-28-59-46-43(61-35)45(55)64-52(56)65-46/h7-12,27-28,31-33,40-41,71H,13-26,29-30H2,1-6H3,(H,57,72)(H,58,74)(H,62,73)(H,75,76)(H,63,66,67)(H4,55,56,59,64,65)
InChIKeyMTXMWBNZRHZXEN-UHFFFAOYSA-N
XLogP3.38
TPSA356.69 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.72
LogP ≤ 53.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 58886707) is 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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(N(C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(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 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 MTXMWBNZRHZXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73ClN16O11/c1-32(2)41(30-71)63-53-66-47(44-48(67-53)70(31-60-44)33(3)4)69(6)37-11-12-38(39(54)27-37)50(74)58-16-18-78-20-22-80-24-26-81-25-23-79-21-19-77-17-15-57-42(72)14-13-40(51(75)76)62-49(73)34-7-9-36(10-8-34)68(5)29-35-28-59-46-43(61-35)45(55)64-52(56)65-46/h7-12,27-28,31-33,40-41,71H,13-26,29-30H2,1-6H3,(H,57,72)(H,58,74)(H,62,73)(H,75,76)(H,63,66,67)(H4,55,56,59,64,65).
What are the key properties of 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 1145.72 g/mol, XLogP of 3.38, 35 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]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 58886707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).