(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid

C26H34N6O6 — CID 68969749

IUPAC(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H34N6O6/c1-13(2)8-18(25(34)35)30-21(33)12-38-23-19(36-4)9-16(10-20(23)37-5)29-11-15-6-7-17-22(14(15)3)24(27)32-26(28)31-17/h6-7,9-10,13,18,29H,8,11-12H2,1-5H3,(H,30,33)(H,34,35)(H4,27,28,31,32)/t18-/m1/s1
InChIKeyYKUYWQCGSIHCNR-GOSISDBHSA-N
MW526.59 g/mol
LogP2.73
Rot. Bonds12

About (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid (PubChem CID 68969749) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid
PubChem CID68969749
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H34N6O6/c1-13(2)8-18(25(34)35)30-21(33)12-38-23-19(36-4)9-16(10-20(23)37-5)29-11-15-6-7-17-22(14(15)3)24(27)32-26(28)31-17/h6-7,9-10,13,18,29H,8,11-12H2,1-5H3,(H,30,33)(H,34,35)(H4,27,28,31,32)/t18-/m1/s1
InChIKeyYKUYWQCGSIHCNR-GOSISDBHSA-N
XLogP2.73
TPSA183.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 174821839
5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 169435987
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
(2S)-4-methyl-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]pentanoic acid
CID 61155868
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
7,8-dideuterio-6-[dideuterio-(3,4,5-trimethoxyanilino)methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
CID 46241325
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695626
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid (CID 68969749) is (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is YKUYWQCGSIHCNR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-13(2)8-18(25(34)35)30-21(33)12-38-23-19(36-4)9-16(10-20(23)37-5)29-11-15-6-7-17-22(14(15)3)24(27)32-26(28)31-17/h6-7,9-10,13,18,29H,8,11-12H2,1-5H3,(H,30,33)(H,34,35)(H4,27,28,31,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 526.59 g/mol, XLogP of 2.73, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 68969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).