N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide

C27H27N5O3 — CID 58797219

IUPACN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)c2ccc(Oc3ccccc3)cc2)nc2ccccc12)C(N)=O
InChIInChI=1S/C27H27N5O3/c1-17(2)24(25(28)33)32-26-21-10-6-7-11-22(21)30-23(31-26)16-29-27(34)18-12-14-20(15-13-18)35-19-8-4-3-5-9-19/h3-15,17,24H,16H2,1-2H3,(H2,28,33)(H,29,34)(H,30,31,32)/t24-/m0/s1
InChIKeyDHAFXQDLTAJWRD-DEOSSOPVSA-N
MW469.55 g/mol
LogP4.27
Rot. Bonds9

About N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide

N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide (PubChem CID 58797219) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
PubChem CID58797219
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)c2ccc(Oc3ccccc3)cc2)nc2ccccc12)C(N)=O
InChIInChI=1S/C27H27N5O3/c1-17(2)24(25(28)33)32-26-21-10-6-7-11-22(21)30-23(31-26)16-29-27(34)18-12-14-20(15-13-18)35-19-8-4-3-5-9-19/h3-15,17,24H,16H2,1-2H3,(H2,28,33)(H,29,34)(H,30,31,32)/t24-/m0/s1
InChIKeyDHAFXQDLTAJWRD-DEOSSOPVSA-N
XLogP4.27
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide (CID 58797219) is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide is CC(C)[C@H](Nc1nc(CNC(=O)c2ccc(Oc3ccccc3)cc2)nc2ccccc12)C(N)=O.
What is the InChIKey of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide?
The InChIKey is DHAFXQDLTAJWRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17(2)24(25(28)33)32-26-21-10-6-7-11-22(21)30-23(31-26)16-29-27(34)18-12-14-20(15-13-18)35-19-8-4-3-5-9-19/h3-15,17,24H,16H2,1-2H3,(H2,28,33)(H,29,34)(H,30,31,32)/t24-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide?
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide has a molecular weight of 469.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide is sourced from PubChem (CID 58797219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).