(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

C69H79F2N17O14 — CID 166558188

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCc2cn(CCOCCOCCOCCOCCOCCOCC(=O)N3CCN(c4ncc(-c5ccc6nc(COc7cccc(N8CCCC8=O)c7)n(Cc7ccccc7OC(F)F)c6c5)cn4)CC3)nn2)C(=O)O)cc1
InChIInChI=1S/C69H79F2N17O14/c1-83(42-51-40-73-63-62(76-51)65(92)80-68(72)79-63)52-15-11-46(12-16-52)64(91)78-56(66(93)94)18-14-50-43-86(82-81-50)24-25-95-26-27-96-28-29-97-30-31-98-32-33-99-34-35-100-45-61(90)84-20-22-85(23-21-84)69-74-38-49(39-75-69)47-13-17-55-57(36-47)88(41-48-6-2-3-9-58(48)102-67(70)71)59(77-55)44-101-54-8-4-7-53(37-54)87-19-5-10-60(87)89/h2-4,6-9,11-13,15-17,36-40,43,56,67H,5,10,14,18-35,41-42,44-45H2,1H3,(H,78,91)(H,93,94)(H3,72,73,79,80,92)/t56-/m0/s1
InChIKeyOCDUSUYBHSUPGY-UWGNJQTFSA-N
MW1408.49 g/mol
LogP4.95
Rot. Bonds39

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (PubChem CID 166558188) has the molecular formula C69H79F2N17O14 and a molecular weight of 1408.49 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
PubChem CID166558188
Molecular FormulaC69H79F2N17O14
Molecular Weight1408.49 g/mol
Exact Mass1407.60
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCc2cn(CCOCCOCCOCCOCCOCCOCC(=O)N3CCN(c4ncc(-c5ccc6nc(COc7cccc(N8CCCC8=O)c7)n(Cc7ccccc7OC(F)F)c6c5)cn4)CC3)nn2)C(=O)O)cc1
InChIInChI=1S/C69H79F2N17O14/c1-83(42-51-40-73-63-62(76-51)65(92)80-68(72)79-63)52-15-11-46(12-16-52)64(91)78-56(66(93)94)18-14-50-43-86(82-81-50)24-25-95-26-27-96-28-29-97-30-31-98-32-33-99-34-35-100-45-61(90)84-20-22-85(23-21-84)69-74-38-49(39-75-69)47-13-17-55-57(36-47)88(41-48-6-2-3-9-58(48)102-67(70)71)59(77-55)44-101-54-8-4-7-53(37-54)87-19-5-10-60(87)89/h2-4,6-9,11-13,15-17,36-40,43,56,67H,5,10,14,18-35,41-42,44-45H2,1H3,(H,78,91)(H,93,94)(H3,72,73,79,80,92)/t56-/m0/s1
InChIKeyOCDUSUYBHSUPGY-UWGNJQTFSA-N
XLogP4.95
TPSA359.20 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.49
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic 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)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (CID 166558188) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCc2cn(CCOCCOCCOCCOCCOCCOCC(=O)N3CCN(c4ncc(-c5ccc6nc(COc7cccc(N8CCCC8=O)c7)n(Cc7ccccc7OC(F)F)c6c5)cn4)CC3)nn2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The InChIKey is OCDUSUYBHSUPGY-UWGNJQTFSA-N. The full InChI is InChI=1S/C69H79F2N17O14/c1-83(42-51-40-73-63-62(76-51)65(92)80-68(72)79-63)52-15-11-46(12-16-52)64(91)78-56(66(93)94)18-14-50-43-86(82-81-50)24-25-95-26-27-96-28-29-97-30-31-98-32-33-99-34-35-100-45-61(90)84-20-22-85(23-21-84)69-74-38-49(39-75-69)47-13-17-55-57(36-47)88(41-48-6-2-3-9-58(48)102-67(70)71)59(77-55)44-101-54-8-4-7-53(37-54)87-19-5-10-60(87)89/h2-4,6-9,11-13,15-17,36-40,43,56,67H,5,10,14,18-35,41-42,44-45H2,1H3,(H,78,91)(H,93,94)(H3,72,73,79,80,92)/t56-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid has a molecular weight of 1408.49 g/mol, XLogP of 4.95, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 166558188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).