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

C38H37F3N7O12P — CID 136505428

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCc1ccc(OC(=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/C38H37F3N7O12P/c1-3-56-61(55,57-4-2)58-20-21-5-12-26(13-6-21)59-36(54)27-14-9-23(38(39,40)41)17-29(27)60-30(49)16-15-28(35(52)53)46-33(50)22-7-10-24(11-8-22)43-18-25-19-44-32-31(45-25)34(51)48-37(42)47-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,50)(H,52,53)(H3,42,44,47,48,51)/t28-/m0/s1
InChIKeyKMNQBBKPXTYKBV-NDEPHWFRSA-N
MW871.72 g/mol
LogP5.41
Rot. Bonds19

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (PubChem CID 136505428) has the molecular formula C38H37F3N7O12P and a molecular weight of 871.72 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
PubChem CID136505428
Molecular FormulaC38H37F3N7O12P
Molecular Weight871.72 g/mol
Exact Mass871.22
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCc1ccc(OC(=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/C38H37F3N7O12P/c1-3-56-61(55,57-4-2)58-20-21-5-12-26(13-6-21)59-36(54)27-14-9-23(38(39,40)41)17-29(27)60-30(49)16-15-28(35(52)53)46-33(50)22-7-10-24(11-8-22)43-18-25-19-44-32-31(45-25)34(51)48-37(42)47-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,50)(H,52,53)(H3,42,44,47,48,51)/t28-/m0/s1
InChIKeyKMNQBBKPXTYKBV-NDEPHWFRSA-N
XLogP5.41
TPSA273.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.72
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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)phenoxy]carbonyl-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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (CID 136505428) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-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)phenoxy]carbonyl-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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is CCOP(=O)(OCC)OCc1ccc(OC(=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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
The InChIKey is KMNQBBKPXTYKBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H37F3N7O12P/c1-3-56-61(55,57-4-2)58-20-21-5-12-26(13-6-21)59-36(54)27-14-9-23(38(39,40)41)17-29(27)60-30(49)16-15-28(35(52)53)46-33(50)22-7-10-24(11-8-22)43-18-25-19-44-32-31(45-25)34(51)48-37(42)47-32/h5-14,17,19,28,43H,3-4,15-16,18,20H2,1-2H3,(H,46,50)(H,52,53)(H3,42,44,47,48,51)/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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid has a molecular weight of 871.72 g/mol, XLogP of 5.41, 19 rotatable bonds, 5 hydrogen bond donors, and 16 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)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 136505428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).