(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C37H39N8O11P — CID 136505438

IUPAC(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccccc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C37H39N8O11P/c1-3-54-57(53,55-4-2)56-21-22-9-13-25(14-10-22)41-34(49)27-7-5-6-8-28(27)43-37-44-32-31(35(50)45-37)40-26(20-39-32)19-38-24-15-11-23(12-16-24)33(48)42-29(36(51)52)17-18-30(46)47/h5-16,20,29,38H,3-4,17-19,21H2,1-2H3,(H,41,49)(H,42,48)(H,46,47)(H,51,52)(H2,39,43,44,45,50)/t29-/m0/s1
InChIKeyYEIWMDXGHWFKJK-LJAQVGFWSA-N
MW802.74 g/mol
LogP5.07
Rot. Bonds20

About (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 136505438) has the molecular formula C37H39N8O11P and a molecular weight of 802.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
PubChem CID136505438
Molecular FormulaC37H39N8O11P
Molecular Weight802.74 g/mol
Exact Mass802.25
IUPAC Name(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILESCCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccccc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
InChIInChI=1S/C37H39N8O11P/c1-3-54-57(53,55-4-2)56-21-22-9-13-25(14-10-22)41-34(49)27-7-5-6-8-28(27)43-37-44-32-31(35(50)45-37)40-26(20-39-32)19-38-24-15-11-23(12-16-24)33(48)42-29(36(51)52)17-18-30(46)47/h5-16,20,29,38H,3-4,17-19,21H2,1-2H3,(H,41,49)(H,42,48)(H,46,47)(H,51,52)(H2,39,43,44,45,50)/t29-/m0/s1
InChIKeyYEIWMDXGHWFKJK-LJAQVGFWSA-N
XLogP5.07
TPSA273.15 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500802.74
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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
ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 144735136
(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
(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]pentanedioic acid;phosphane
CID 162082079
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
[1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate
CID 136505389
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 136505438) is (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]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)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CCOP(=O)(OCC)OCc1ccc(NC(=O)c2ccccc2Nc2nc3ncc(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)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is YEIWMDXGHWFKJK-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H39N8O11P/c1-3-54-57(53,55-4-2)56-21-22-9-13-25(14-10-22)41-34(49)27-7-5-6-8-28(27)43-37-44-32-31(35(50)45-37)40-26(20-39-32)19-38-24-15-11-23(12-16-24)33(48)42-29(36(51)52)17-18-30(46)47/h5-16,20,29,38H,3-4,17-19,21H2,1-2H3,(H,41,49)(H,42,48)(H,46,47)(H,51,52)(H2,39,43,44,45,50)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 802.74 g/mol, XLogP of 5.07, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-[2-[[4-(diethoxyphosphoryloxymethyl)phenyl]carbamoyl]anilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136505438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).