(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid

C25H25N5O5 — CID 143877288

IUPAC(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid
SMILESC=C(C[C@H](/C=C/NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C25H25N5O5/c1-14(23(32)33)12-18(24(34)35)10-11-28-22(31)17-7-4-15(5-8-17)2-3-16-6-9-20-19(13-16)21(26)30-25(27)29-20/h4-11,13,18H,1-3,12H2,(H,28,31)(H,32,33)(H,34,35)(H4,26,27,29,30)/b11-10+/t18-/m0/s1
InChIKeyPPABKASWIOBFGU-ZGKFYVQTSA-N
MW475.51 g/mol
LogP2.55
Rot. Bonds10

About (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid

(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid (PubChem CID 143877288) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid
PubChem CID143877288
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid
SMILESC=C(C[C@H](/C=C/NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C25H25N5O5/c1-14(23(32)33)12-18(24(34)35)10-11-28-22(31)17-7-4-15(5-8-17)2-3-16-6-9-20-19(13-16)21(26)30-25(27)29-20/h4-11,13,18H,1-3,12H2,(H,28,31)(H,32,33)(H,34,35)(H4,26,27,29,30)/b11-10+/t18-/m0/s1
InChIKeyPPABKASWIOBFGU-ZGKFYVQTSA-N
XLogP2.55
TPSA181.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963921
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide
CID 58258881
N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 599695
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762887
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
CID 172622957
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid?
The IUPAC name of (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid (CID 143877288) is (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid.
What is the SMILES notation for (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid?
The canonical SMILES for (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid is C=C(C[C@H](/C=C/NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid?
The InChIKey is PPABKASWIOBFGU-ZGKFYVQTSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-14(23(32)33)12-18(24(34)35)10-11-28-22(31)17-7-4-15(5-8-17)2-3-16-6-9-20-19(13-16)21(26)30-25(27)29-20/h4-11,13,18H,1-3,12H2,(H,28,31)(H,32,33)(H,34,35)(H4,26,27,29,30)/b11-10+/t18-/m0/s1.
What are the key properties of (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid?
(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid has a molecular weight of 475.51 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid is sourced from PubChem (CID 143877288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).