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

C38H37F3N7O12P — CID 136505415

IUPAC(2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCCOP(=O)(OCC)OCc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C38H37F3N7O12P/c1-3-57-61(56,58-4-2)59-20-21-5-12-26(13-6-21)60-36(55)27-14-9-23(38(39,40)41)17-29(27)46-37-47-32-31(34(52)48-37)44-25(19-43-32)18-42-24-10-7-22(8-11-24)33(51)45-28(35(53)54)15-16-30(49)50/h5-14,17,19,28,42H,3-4,15-16,18,20H2,1-2H3,(H,45,51)(H,49,50)(H,53,54)(H2,43,46,47,48,52)/t28-/m0/s1
InChIKeyRASVZPWTTXKGPT-NDEPHWFRSA-N
MW871.72 g/mol
LogP6.05
Rot. Bonds20

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

(2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 136505415) has the molecular formula C38H37F3N7O12P and a molecular weight of 871.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
PubChem CID136505415
Molecular FormulaC38H37F3N7O12P
Molecular Weight871.72 g/mol
Exact Mass871.22
IUPAC Name(2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCCOP(=O)(OCC)OCc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C38H37F3N7O12P/c1-3-57-61(56,58-4-2)59-20-21-5-12-26(13-6-21)60-36(55)27-14-9-23(38(39,40)41)17-29(27)46-37-47-32-31(34(52)48-37)44-25(19-43-32)18-42-24-10-7-22(8-11-24)33(51)45-28(35(53)54)15-16-30(49)50/h5-14,17,19,28,42H,3-4,15-16,18,20H2,1-2H3,(H,45,51)(H,49,50)(H,53,54)(H2,43,46,47,48,52)/t28-/m0/s1
InChIKeyRASVZPWTTXKGPT-NDEPHWFRSA-N
XLogP6.05
TPSA270.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.72
LogP ≤ 56.05
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-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 136505415) is (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CCOP(=O)(OCC)OCc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is RASVZPWTTXKGPT-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H37F3N7O12P/c1-3-57-61(56,58-4-2)59-20-21-5-12-26(13-6-21)60-36(55)27-14-9-23(38(39,40)41)17-29(27)46-37-47-32-31(34(52)48-37)44-25(19-43-32)18-42-24-10-7-22(8-11-24)33(51)45-28(35(53)54)15-16-30(49)50/h5-14,17,19,28,42H,3-4,15-16,18,20H2,1-2H3,(H,45,51)(H,49,50)(H,53,54)(H2,43,46,47,48,52)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 871.72 g/mol, XLogP of 6.05, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-[2-[4-(diethoxyphosphoryloxymethyl)phenoxy]carbonyl-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).