(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid

C26H26N4O6 — CID 136649849

IUPAC(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H26N4O6/c1-3-12-30(15-18-6-9-21-20(13-18)25(34)28-16(2)27-21)19-7-4-17(5-8-19)14-23(31)29-22(26(35)36)10-11-24(32)33/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,29,31)(H,32,33)(H,35,36)(H,27,28,34)/t22-/m0/s1
InChIKeyBGFVBZQRTKWNQV-QFIPXVFZSA-N
MW490.52 g/mol
LogP1.85
Rot. Bonds11

About (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid (PubChem CID 136649849) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
PubChem CID136649849
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H26N4O6/c1-3-12-30(15-18-6-9-21-20(13-18)25(34)28-16(2)27-21)19-7-4-17(5-8-19)14-23(31)29-22(26(35)36)10-11-24(32)33/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,29,31)(H,32,33)(H,35,36)(H,27,28,34)/t22-/m0/s1
InChIKeyBGFVBZQRTKWNQV-QFIPXVFZSA-N
XLogP1.85
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135531200
N-methyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135543646
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
(2S)-2-[[4-[(2,4-dimethylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991332
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
[2-methyl-1-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]propyl]phosphonic acid
CID 135407610
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
CID 135674986
(2S)-2-[[4-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]-methylamino]pentanedioic acid
CID 135991826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid (CID 136649849) is (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid?
The InChIKey is BGFVBZQRTKWNQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-3-12-30(15-18-6-9-21-20(13-18)25(34)28-16(2)27-21)19-7-4-17(5-8-19)14-23(31)29-22(26(35)36)10-11-24(32)33/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,29,31)(H,32,33)(H,35,36)(H,27,28,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid has a molecular weight of 490.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 136649849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).