(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C54H61F2N15O12 — CID 164574672

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCc1nc2ccc(-c3cnc(OCCOCCn4cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)nn4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C54H61F2N15O12/c1-34-63-42-11-8-36(26-44(42)71(34)31-37-4-2-3-5-45(37)83-52(55)56)38-27-61-54(62-28-38)82-25-24-78-17-15-70-32-41(68-69-70)33-81-23-22-80-21-20-79-19-18-77-16-14-58-46(72)13-12-43(51(75)76)65-49(73)35-6-9-39(10-7-35)59-29-40-30-60-48-47(64-40)50(74)67-53(57)66-48/h2-11,26-28,30,32,43,52,59H,12-25,29,31,33H2,1H3,(H,58,72)(H,65,73)(H,75,76)(H3,57,60,66,67,74)/t43-/m0/s1
InChIKeyMRTQOBUWFXESNU-QLKFWGTOSA-N
MW1150.17 g/mol
LogP3.71
Rot. Bonds35

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 164574672) has the molecular formula C54H61F2N15O12 and a molecular weight of 1150.17 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID164574672
Molecular FormulaC54H61F2N15O12
Molecular Weight1150.17 g/mol
Exact Mass1149.46
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCc1nc2ccc(-c3cnc(OCCOCCn4cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)nn4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C54H61F2N15O12/c1-34-63-42-11-8-36(26-44(42)71(34)31-37-4-2-3-5-45(37)83-52(55)56)38-27-61-54(62-28-38)82-25-24-78-17-15-70-32-41(68-69-70)33-81-23-22-80-21-20-79-19-18-77-16-14-58-46(72)13-12-43(51(75)76)65-49(73)35-6-9-39(10-7-35)59-29-40-30-60-48-47(64-40)50(74)67-53(57)66-48/h2-11,26-28,30,32,43,52,59H,12-25,29,31,33H2,1H3,(H,58,72)(H,65,73)(H,75,76)(H3,57,60,66,67,74)/t43-/m0/s1
InChIKeyMRTQOBUWFXESNU-QLKFWGTOSA-N
XLogP3.71
TPSA344.00 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.17
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 164574672) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is Cc1nc2ccc(-c3cnc(OCCOCCn4cc(COCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)nn4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is MRTQOBUWFXESNU-QLKFWGTOSA-N. The full InChI is InChI=1S/C54H61F2N15O12/c1-34-63-42-11-8-36(26-44(42)71(34)31-37-4-2-3-5-45(37)83-52(55)56)38-27-61-54(62-28-38)82-25-24-78-17-15-70-32-41(68-69-70)33-81-23-22-80-21-20-79-19-18-77-16-14-58-46(72)13-12-43(51(75)76)65-49(73)35-6-9-39(10-7-35)59-29-40-30-60-48-47(64-40)50(74)67-53(57)66-48/h2-11,26-28,30,32,43,52,59H,12-25,29,31,33H2,1H3,(H,58,72)(H,65,73)(H,75,76)(H3,57,60,66,67,74)/t43-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1150.17 g/mol, XLogP of 3.71, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164574672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).