(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C66H73F2N15O13 — CID 164574555

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCc4cn(CCCCCOc5ccc(-c6ccc7nc(COc8cccc(N9CCCC9=O)c8)n(Cc8ccccc8OC(F)F)c7c6)cn5)nn4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C66H73F2N15O13/c67-65(68)96-55-11-3-2-8-46(55)39-83-54-34-44(15-19-52(54)75-56(83)42-95-51-10-6-9-50(35-51)82-25-7-12-59(82)85)45-16-22-58(72-36-45)94-26-5-1-4-24-81-40-49(79-80-81)41-93-33-32-92-31-30-91-29-28-90-27-23-70-57(84)21-20-53(64(88)89)76-62(86)43-13-17-47(18-14-43)71-37-48-38-73-61-60(74-48)63(87)78-66(69)77-61/h2-3,6,8-11,13-19,22,34-36,38,40,53,65,71H,1,4-5,7,12,20-21,23-33,37,39,41-42H2,(H,70,84)(H,76,86)(H,88,89)(H3,69,73,77,78,87)/t53-/m0/s1
InChIKeyCYVUMXMBDACQQJ-DTSDQNDWSA-N
MW1322.40 g/mol
LogP6.86
Rot. Bonds39

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 164574555) has the molecular formula C66H73F2N15O13 and a molecular weight of 1322.40 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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID164574555
Molecular FormulaC66H73F2N15O13
Molecular Weight1322.40 g/mol
Exact Mass1321.55
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCc4cn(CCCCCOc5ccc(-c6ccc7nc(COc8cccc(N9CCCC9=O)c8)n(Cc8ccccc8OC(F)F)c7c6)cn5)nn4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C66H73F2N15O13/c67-65(68)96-55-11-3-2-8-46(55)39-83-54-34-44(15-19-52(54)75-56(83)42-95-51-10-6-9-50(35-51)82-25-7-12-59(82)85)45-16-22-58(72-36-45)94-26-5-1-4-24-81-40-49(79-80-81)41-93-33-32-92-31-30-91-29-28-90-27-23-70-57(84)21-20-53(64(88)89)76-62(86)43-13-17-47(18-14-43)71-37-48-38-73-61-60(74-48)63(87)78-66(69)77-61/h2-3,6,8-11,13-19,22,34-36,38,40,53,65,71H,1,4-5,7,12,20-21,23-33,37,39,41-42H2,(H,70,84)(H,76,86)(H,88,89)(H3,69,73,77,78,87)/t53-/m0/s1
InChIKeyCYVUMXMBDACQQJ-DTSDQNDWSA-N
XLogP6.86
TPSA351.42 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.40
LogP ≤ 56.86
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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 164574555) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCc4cn(CCCCCOc5ccc(-c6ccc7nc(COc8cccc(N9CCCC9=O)c8)n(Cc8ccccc8OC(F)F)c7c6)cn5)nn4)C(=O)O)cc3)nc2c(=O)[nH]1.
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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is CYVUMXMBDACQQJ-DTSDQNDWSA-N. The full InChI is InChI=1S/C66H73F2N15O13/c67-65(68)96-55-11-3-2-8-46(55)39-83-54-34-44(15-19-52(54)75-56(83)42-95-51-10-6-9-50(35-51)82-25-7-12-59(82)85)45-16-22-58(72-36-45)94-26-5-1-4-24-81-40-49(79-80-81)41-93-33-32-92-31-30-91-29-28-90-27-23-70-57(84)21-20-53(64(88)89)76-62(86)43-13-17-47(18-14-43)71-37-48-38-73-61-60(74-48)63(87)78-66(69)77-61/h2-3,6,8-11,13-19,22,34-36,38,40,53,65,71H,1,4-5,7,12,20-21,23-33,37,39,41-42H2,(H,70,84)(H,76,86)(H,88,89)(H3,69,73,77,78,87)/t53-/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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1322.40 g/mol, XLogP of 6.86, 39 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-[5-[[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-2-pyridinyl]oxy]pentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164574555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).