tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate

C53H71ClN16O9 — CID 58886682

IUPACtert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(NC(=O)OC(C)(C)C)c5n4)cc3)C(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C53H71ClN16O9/c1-29(2)38(27-71)63-50-66-44(41-45(68-50)70(28-59-41)30(3)4)61-32-14-17-35(36(54)24-32)47(74)57-21-23-77-22-20-56-39(72)19-18-37(48(75)78-52(5,6)7)62-46(73)31-12-15-34(16-13-31)69(11)26-33-25-58-42-40(60-33)43(65-49(55)64-42)67-51(76)79-53(8,9)10/h12-17,24-25,28-30,37-38,71H,18-23,26-27H2,1-11H3,(H,56,72)(H,57,74)(H,62,73)(H2,61,63,66,68)(H3,55,58,64,65,67,76)/t37-,38-/m0/s1
InChIKeyMRXLAIZBVNTMBS-UWXQCODUSA-N
MW1111.71 g/mol
LogP6.31
Rot. Bonds24

About tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate

tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate (PubChem CID 58886682) has the molecular formula C53H71ClN16O9 and a molecular weight of 1111.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate
PubChem CID58886682
Molecular FormulaC53H71ClN16O9
Molecular Weight1111.71 g/mol
Exact Mass1110.53
IUPAC Nametert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(NC(=O)OC(C)(C)C)c5n4)cc3)C(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C53H71ClN16O9/c1-29(2)38(27-71)63-50-66-44(41-45(68-50)70(28-59-41)30(3)4)61-32-14-17-35(36(54)24-32)47(74)57-21-23-77-22-20-56-39(72)19-18-37(48(75)78-52(5,6)7)62-46(73)31-12-15-34(16-13-31)69(11)26-33-25-58-42-40(60-33)43(65-49(55)64-42)67-51(76)79-53(8,9)10/h12-17,24-25,28-30,37-38,71H,18-23,26-27H2,1-11H3,(H,56,72)(H,57,74)(H,62,73)(H2,61,63,66,68)(H3,55,58,64,65,67,76)/t37-,38-/m0/s1
InChIKeyMRXLAIZBVNTMBS-UWXQCODUSA-N
XLogP6.31
TPSA329.87 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.71
LogP ≤ 56.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate (CID 58886682) is tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate is CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(NC(=O)OC(C)(C)C)c5n4)cc3)C(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate?
The InChIKey is MRXLAIZBVNTMBS-UWXQCODUSA-N. The full InChI is InChI=1S/C53H71ClN16O9/c1-29(2)38(27-71)63-50-66-44(41-45(68-50)70(28-59-41)30(3)4)61-32-14-17-35(36(54)24-32)47(74)57-21-23-77-22-20-56-39(72)19-18-37(48(75)78-52(5,6)7)62-46(73)31-12-15-34(16-13-31)69(11)26-33-25-58-42-40(60-33)43(65-49(55)64-42)67-51(76)79-53(8,9)10/h12-17,24-25,28-30,37-38,71H,18-23,26-27H2,1-11H3,(H,56,72)(H,57,74)(H,62,73)(H2,61,63,66,68)(H3,55,58,64,65,67,76)/t37-,38-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate?
tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate has a molecular weight of 1111.71 g/mol, XLogP of 6.31, 24 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-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]-5-oxopentanoate is sourced from PubChem (CID 58886682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).