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

C39H39F3N7O12P — CID 136505413

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCCc1ccc(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/C39H39F3N7O12P/c1-3-57-62(56,58-4-2)59-18-17-22-5-12-27(13-6-22)60-37(55)28-14-9-24(39(40,41)42)19-30(28)61-31(50)16-15-29(36(53)54)47-34(51)23-7-10-25(11-8-23)44-20-26-21-45-33-32(46-26)35(52)49-38(43)48-33/h5-14,19,21,29,44H,3-4,15-18,20H2,1-2H3,(H,47,51)(H,53,54)(H3,43,45,48,49,52)/t29-/m0/s1
InChIKeyJWFHIBFSPWCOHV-LJAQVGFWSA-N
MW885.75 g/mol
LogP5.45
Rot. Bonds20

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (PubChem CID 136505413) has the molecular formula C39H39F3N7O12P and a molecular weight of 885.75 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
PubChem CID136505413
Molecular FormulaC39H39F3N7O12P
Molecular Weight885.75 g/mol
Exact Mass885.23
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid
SMILESCCOP(=O)(OCC)OCCc1ccc(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/C39H39F3N7O12P/c1-3-57-62(56,58-4-2)59-18-17-22-5-12-27(13-6-22)60-37(55)28-14-9-24(39(40,41)42)19-30(28)61-31(50)16-15-29(36(53)54)47-34(51)23-7-10-25(11-8-23)44-20-26-21-45-33-32(46-26)35(52)49-38(43)48-33/h5-14,19,21,29,44H,3-4,15-18,20H2,1-2H3,(H,47,51)(H,53,54)(H3,43,45,48,49,52)/t29-/m0/s1
InChIKeyJWFHIBFSPWCOHV-LJAQVGFWSA-N
XLogP5.45
TPSA273.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.75
LogP ≤ 55.45
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-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid (CID 136505413) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is CCOP(=O)(OCC)OCCc1ccc(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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid?
The InChIKey is JWFHIBFSPWCOHV-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H39F3N7O12P/c1-3-57-62(56,58-4-2)59-18-17-22-5-12-27(13-6-22)60-37(55)28-14-9-24(39(40,41)42)19-30(28)61-31(50)16-15-29(36(53)54)47-34(51)23-7-10-25(11-8-23)44-20-26-21-45-33-32(46-26)35(52)49-38(43)48-33/h5-14,19,21,29,44H,3-4,15-18,20H2,1-2H3,(H,47,51)(H,53,54)(H3,43,45,48,49,52)/t29-/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-(2-diethoxyphosphoryloxyethyl)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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid has a molecular weight of 885.75 g/mol, XLogP of 5.45, 20 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-(2-diethoxyphosphoryloxyethyl)phenoxy]carbonyl-5-(trifluoromethyl)phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 136505413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).