(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid

C38H38F3N8O11P — CID 136505429

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C38H38F3N8O11P/c1-3-57-61(56,58-4-2)59-20-21-5-10-25(11-6-21)46-34(52)27-14-9-23(38(39,40)41)17-29(27)60-30(50)16-15-28(36(54)55)47-33(51)22-7-12-24(13-8-22)43-18-26-19-44-32-31(45-26)35(53)49-37(42)48-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,52)(H,47,51)(H,54,55)(H3,42,44,48,49,53)/t28-/m0/s1
InChIKeyKELJJVZOMCRAIU-NDEPHWFRSA-N
MW870.73 g/mol
LogP5.45
Rot. Bonds19

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (PubChem CID 136505429) has the molecular formula C38H38F3N8O11P and a molecular weight of 870.73 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
PubChem CID136505429
Molecular FormulaC38H38F3N8O11P
Molecular Weight870.73 g/mol
Exact Mass870.23
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C38H38F3N8O11P/c1-3-57-61(56,58-4-2)59-20-21-5-10-25(11-6-21)46-34(52)27-14-9-23(38(39,40)41)17-29(27)60-30(50)16-15-28(36(54)55)47-33(51)22-7-12-24(13-8-22)43-18-26-19-44-32-31(45-26)35(53)49-37(42)48-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,52)(H,47,51)(H,54,55)(H3,42,44,48,49,53)/t28-/m0/s1
InChIKeyKELJJVZOMCRAIU-NDEPHWFRSA-N
XLogP5.45
TPSA276.14 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500870.73
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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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-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (CID 136505429) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-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-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is CCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
The InChIKey is KELJJVZOMCRAIU-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H38F3N8O11P/c1-3-57-61(56,58-4-2)59-20-21-5-10-25(11-6-21)46-34(52)27-14-9-23(38(39,40)41)17-29(27)60-30(50)16-15-28(36(54)55)47-33(51)22-7-12-24(13-8-22)43-18-26-19-44-32-31(45-26)35(53)49-37(42)48-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,52)(H,47,51)(H,54,55)(H3,42,44,48,49,53)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid has a molecular weight of 870.73 g/mol, XLogP of 5.45, 19 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 136505429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).