(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid

C39H32F3N8O10P — CID 136505384

IUPAC(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESC#COP(=O)(OC#C)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(C)=O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C39H32F3N8O10P/c1-4-58-61(57,59-5-2)60-21-23-7-12-27(13-8-23)46-35(53)29-16-11-25(39(40,41)42)18-31(29)48-38-49-33-32(36(54)50-38)45-28(20-44-33)19-43-26-14-9-24(10-15-26)34(52)47-30(37(55)56)17-6-22(3)51/h1-2,7-16,18,20,30,43H,6,17,19,21H2,3H3,(H,46,53)(H,47,52)(H,55,56)(H2,44,48,49,50,54)/t30-/m0/s1
InChIKeyVWPSXJXHWKOVKH-PMERELPUSA-N
MW860.70 g/mol
LogP5.73
Rot. Bonds18

About (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid

(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 136505384) has the molecular formula C39H32F3N8O10P and a molecular weight of 860.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid
PubChem CID136505384
Molecular FormulaC39H32F3N8O10P
Molecular Weight860.70 g/mol
Exact Mass860.19
IUPAC Name(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESC#COP(=O)(OC#C)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(C)=O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C39H32F3N8O10P/c1-4-58-61(57,59-5-2)60-21-23-7-12-27(13-8-23)46-35(53)29-16-11-25(39(40,41)42)18-31(29)48-38-49-33-32(36(54)50-38)45-28(20-44-33)19-43-26-14-9-24(10-15-26)34(52)47-30(37(55)56)17-6-22(3)51/h1-2,7-16,18,20,30,43H,6,17,19,21H2,3H3,(H,46,53)(H,47,52)(H,55,56)(H2,44,48,49,50,54)/t30-/m0/s1
InChIKeyVWPSXJXHWKOVKH-PMERELPUSA-N
XLogP5.73
TPSA252.92 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500860.70
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 136596481
(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 136505438
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid
CID 157191629
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid
CID 136506692
ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 144735136
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid
CID 136506685
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 174524463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid (CID 136505384) is (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid is C#COP(=O)(OC#C)OCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(C)=O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid?
The InChIKey is VWPSXJXHWKOVKH-PMERELPUSA-N. The full InChI is InChI=1S/C39H32F3N8O10P/c1-4-58-61(57,59-5-2)60-21-23-7-12-27(13-8-23)46-35(53)29-16-11-25(39(40,41)42)18-31(29)48-38-49-33-32(36(54)50-38)45-28(20-44-33)19-43-26-14-9-24(10-15-26)34(52)47-30(37(55)56)17-6-22(3)51/h1-2,7-16,18,20,30,43H,6,17,19,21H2,3H3,(H,46,53)(H,47,52)(H,55,56)(H2,44,48,49,50,54)/t30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid?
(2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 860.70 g/mol, XLogP of 5.73, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-[2-[[4-(diethynoxyphosphoryloxymethyl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 136505384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).